# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2485236'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H4 Ag2 N4 O6 S'
_chemical_formula_sum            'C6 H4 Ag2 N4 O6 S'
_chemical_formula_weight         475.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   7.201(3)
_cell_length_b                   9.608(4)
_cell_length_c                   15.507(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.18(4)
_cell_angle_gamma                90
_cell_volume                     1044.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2314
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.345
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  0.7922
_exptl_absorpt_correction_T_min  0.4700
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.026
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.136
_diffrn_reflns_theta_min         2.513
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1315
_reflns_number_total             1411
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+0.4077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.43270(3) 0.29249(2) 0.31773(2) 0.01811(11) Uani 1 1 d . . . . .
S1 S 0.250000 0.23674(8) 0.500000 0.01078(15) Uani 1 2 d S T P . .
O1 O 0.5213(3) 0.35184(17) 0.19045(11) 0.0172(3) Uani 1 1 d . . . . .
O2 O 0.5125(3) 0.56187(18) 0.24108(11) 0.0211(4) Uani 1 1 d . . . . .
O3 O 0.5852(3) 0.52761(17) 0.11431(11) 0.0207(4) Uani 1 1 d . . . . .
N1 N 0.2918(2) 0.34624(19) 0.42742(12) 0.0113(3) Uani 1 1 d . . . . .
N2 N 0.5397(3) 0.4816(2) 0.18114(12) 0.0132(4) Uani 1 1 d . . . . .
C1 C 0.2742(3) 0.4768(2) 0.45788(12) 0.0096(4) Uani 1 1 d . . . . .
C2 C 0.2994(3) 0.6033(2) 0.41474(13) 0.0118(4) Uani 1 1 d . . . . .
H2 H 0.331590 0.604045 0.358633 0.014 Uiso 1 1 calc R . . . .
C3 C 0.2753(3) 0.7245(2) 0.45771(13) 0.0120(4) Uani 1 1 d . . . . .
H3 H 0.292389 0.810905 0.430826 0.014 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 3.0793(16) 7 ?
Ag1 O1 2.281(2) . ?
Ag1 O2 2.462(2) 4_545 ?
Ag1 N1 2.231(2) . ?
S1 N1 1.6183(19) . ?
S1 N1 1.6182(19) 2_556 ?
O1 N2 1.266(3) . ?
O2 N2 1.257(2) . ?
O3 N2 1.238(2) . ?
N1 C1 1.356(3) . ?
C1 C1 1.427(4) 2_556 ?
C1 C2 1.419(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(3) . ?
C3 C3 1.439(4) 2_556 ?
C3 H3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ag1 Ag1 80.80(6) . 7 ?
O1 Ag1 O2 78.72(6) . 4_545 ?
O2 Ag1 Ag1 72.11(5) 4_545 7 ?
N1 Ag1 Ag1 96.61(6) . 7 ?
N1 Ag1 O1 150.18(7) . . ?
N1 Ag1 O2 129.05(6) . 4_545 ?
N1 S1 N1 98.89(14) 2_556 . ?
N2 O1 Ag1 113.71(13) . . ?
N2 O2 Ag1 102.30(14) . 4 ?
S1 N1 Ag1 124.67(10) . . ?
C1 N1 Ag1 125.07(14) . . ?
C1 N1 S1 108.18(14) . . ?
O2 N2 O1 118.82(19) . . ?
O3 N2 O1 120.13(18) . . ?
O3 N2 O2 121.05(19) . . ?
N1 C1 C1 112.37(11) . 2_556 ?
N1 C1 C2 126.56(18) . . ?
C2 C1 C1 121.07(12) . 2_556 ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 116.98(18) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 C3 121.95(12) . 2_556 ?
C2 C3 H3 119.0 . . ?
C3 C3 H3 119.0 2_556 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9b
_database_code_depnum_ccdc_archive 'CCDC 2485249'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2024-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 Ag N4 O Se2 +, Cl O4 -'
_chemical_formula_sum            'C20 H14 Ag Cl N4 O5 Se2'
_chemical_formula_weight         691.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   3.8140(4)
_cell_length_b                   10.3541(10)
_cell_length_c                   14.2499(14)
_cell_angle_alpha                92.620(8)
_cell_angle_beta                 95.335(8)
_cell_angle_gamma                94.139(8)
_cell_volume                     558.06(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12572
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      1.98
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.583
_exptl_absorpt_coefficient_mu    4.325
_exptl_absorpt_correction_T_max  0.9205
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7736
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.273
_diffrn_reflns_theta_min         2.381
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2110
_reflns_number_total             3004
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3004
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+3.7442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1WA-Ag1 = H1WB-Ag1
 3.2 with sigma of 0.02
3. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5) Cl1(0.5) O1(0.5) O2(0.5) O3(0.5)
 O4(0.5)
4.a Free rotating group:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.500000 0.500000 0.500000 0.0384(3) Uani 1 2 d DS T P . .
Se1 Se 0.84230(18) 0.82439(6) 0.51630(5) 0.0302(2) Uani 1 1 d . . . . .
O1W O 0.158(4) 0.6044(14) 0.6332(11) 0.067(4) Uiso 0.5 1 d . . . A 1
H1WA H -0.061969 0.622147 0.625245 0.101 Uiso 0.5 1 d DG . . A 1
H1WB H 0.261640 0.647455 0.683200 0.101 Uiso 0.5 1 d DG . . A 1
N1 N 0.6092(16) 0.6898(5) 0.4473(4) 0.0322(12) Uani 1 1 d . . . . .
N2 N 0.8181(16) 0.9276(5) 0.4215(5) 0.0364(13) Uani 1 1 d . . . . .
C1 C 0.5225(18) 0.7303(6) 0.3597(4) 0.0294(13) Uani 1 1 d . . . . .
C2 C 0.6442(19) 0.8622(6) 0.3460(5) 0.0337(14) Uani 1 1 d . . . . .
C3 C 0.578(2) 0.9153(7) 0.2579(6) 0.0412(17) Uani 1 1 d . . . . .
H3 H 0.663808 1.001667 0.248301 0.049 Uiso 1 1 calc R . . . .
C4 C 0.3846(19) 0.8402(8) 0.1845(5) 0.0385(16) Uani 1 1 d . . . . .
C5 C 0.259(2) 0.7072(8) 0.1983(5) 0.0385(16) Uani 1 1 d . . . . .
C6 C 0.329(2) 0.6536(7) 0.2856(5) 0.0356(15) Uani 1 1 d . . . . .
H6 H 0.247199 0.566743 0.294893 0.043 Uiso 1 1 calc R . . . .
C7 C 0.303(2) 0.8918(10) 0.0943(6) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.380428 0.978766 0.084006 0.062 Uiso 1 1 calc R . . . .
C8 C 0.115(3) 0.8177(10) 0.0235(6) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.064087 0.853351 -0.036086 0.067 Uiso 1 1 calc R . . . .
C9 C -0.009(3) 0.6873(10) 0.0367(6) 0.057(2) Uani 1 1 d . . . . .
H9 H -0.140863 0.637064 -0.013707 0.069 Uiso 1 1 calc R . . . .
C10 C 0.062(3) 0.6347(9) 0.1211(5) 0.050(2) Uani 1 1 d . . . . .
H10 H -0.020967 0.547493 0.128926 0.060 Uiso 1 1 calc R . . . .
Cl1 Cl 0.6272(11) 0.2832(3) 0.2524(3) 0.0417(8) Uani 0.5 1 d . . . B 2
O1 O 0.773(3) 0.3667(13) 0.3157(10) 0.048(3) Uiso 0.5 1 d . . . B 2
O2 O 0.348(4) 0.1998(11) 0.2802(9) 0.058(3) Uani 0.5 1 d . . . B 2
O3 O 0.536(4) 0.3586(9) 0.1868(7) 0.053(3) Uani 0.5 1 d . . . B 2
O4 O 0.888(4) 0.2081(12) 0.2182(10) 0.063(4) Uani 0.5 1 d . . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.162(5) 2_666 ?
Ag1 N1 2.162(5) . ?
Se1 N1 1.799(6) . ?
Se1 N2 1.760(6) . ?
O1W H1WA 0.8699 . ?
O1W H1WB 0.8700 . ?
N1 C1 1.354(8) . ?
N2 C2 1.338(9) . ?
C1 C2 1.439(9) . ?
C1 C6 1.408(9) . ?
C2 C3 1.403(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(11) . ?
C4 C5 1.453(11) . ?
C4 C7 1.430(10) . ?
C5 C6 1.396(10) . ?
C5 C10 1.423(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.355(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.423(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.355(12) . ?
C10 H10 0.9500 . ?
Cl1 O1 1.280(13) . ?
Cl1 O2 1.418(11) . ?
Cl1 O3 1.284(12) . ?
Cl1 O4 1.414(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 180.0 2_666 . ?
N2 Se1 N1 93.2(3) . . ?
H1WA O1W H1WB 109.5 . . ?
Se1 N1 Ag1 124.2(3) . . ?
C1 N1 Ag1 128.2(4) . . ?
C1 N1 Se1 107.6(4) . . ?
C2 N2 Se1 108.7(4) . . ?
N1 C1 C2 114.6(6) . . ?
N1 C1 C6 124.8(6) . . ?
C6 C1 C2 120.5(6) . . ?
N2 C2 C1 115.8(6) . . ?
N2 C2 C3 123.9(6) . . ?
C3 C2 C1 120.3(7) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 C7 121.1(8) . . ?
C7 C4 C5 118.4(8) . . ?
C6 C5 C4 120.3(7) . . ?
C6 C5 C10 121.5(7) . . ?
C10 C5 C4 118.2(7) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.1(7) . . ?
C5 C6 H6 120.5 . . ?
C4 C7 H7 119.7 . . ?
C8 C7 C4 120.6(9) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(7) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(8) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 H10 119.3 . . ?
C9 C10 C5 121.4(9) . . ?
C9 C10 H10 119.3 . . ?
O1 Cl1 O2 115.9(9) . . ?
O1 Cl1 O3 100.2(8) . . ?
O1 Cl1 O4 109.2(9) . . ?
O3 Cl1 O2 114.8(8) . . ?
O3 Cl1 O4 106.7(9) . . ?
O4 Cl1 O2 109.4(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT430_9b                  
;
PROBLEM: 
Short Inter D...A Contact  Se1      ..N2       .       2.86 Ang. 
RESPONSE: This is a manifestation of strong chalcogen bonding of the 
Se...N type. N-atom is the electron pair donor, while Se-atom 
is the acceptor with an electrophilic region, caused by anisotropy.
;


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2485246'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2025-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 Ag2 N10 Se4 2+, 2(F6 Sb -) '
_chemical_formula_sum            'C28 H22 Ag2 F12 N10 Sb2 Se4'
_chemical_formula_weight         1501.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2862(4)
_cell_length_b                   10.8853(3)
_cell_length_c                   15.1578(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.846(3)
_cell_angle_gamma                90
_cell_volume                     1990.98(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    62027
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.484
_exptl_absorpt_coefficient_mu    6.062
_exptl_absorpt_correction_T_max  0.5658
_exptl_absorpt_correction_T_min  0.2804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0210
-1 1 2 0.0710
-1 -3 6 0.0600
1 -1 -1 0.0770
3 -6 1 0.0370
1 0 0 0.0230
-2 5 -1 0.0360
0 1 -1 0.0820

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.536
_diffrn_reflns_theta_min         2.318
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
 400 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4840
_reflns_number_total             5368
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+5.8235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0566
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.81731(2) 0.69051(2) 0.31040(2) 0.01679(5) Uani 1 1 d . . . . .
F1 F 0.71448(15) 0.56512(16) 0.31904(13) 0.0247(4) Uani 1 1 d . . . . .
F2 F 0.70311(16) 0.77967(16) 0.23705(13) 0.0283(4) Uani 1 1 d . . . . .
F3 F 0.78245(16) 0.76445(18) 0.41342(12) 0.0280(4) Uani 1 1 d . . . . .
F4 F 0.92864(16) 0.59630(18) 0.38162(14) 0.0308(4) Uani 1 1 d . . . . .
F5 F 0.85352(18) 0.62047(18) 0.20637(13) 0.0318(4) Uani 1 1 d . . . . .
F6 F 0.91722(16) 0.81916(17) 0.30383(14) 0.0288(4) Uani 1 1 d . . . . .
Ag1 Ag 0.51664(2) 0.44867(2) 0.37727(2) 0.02356(6) Uani 1 1 d . . . . .
Se1 Se 0.47729(2) 0.12542(3) 0.37006(2) 0.01769(6) Uani 1 1 d . . . . .
Se2 Se 0.51609(2) 0.77373(3) 0.38630(2) 0.01784(6) Uani 1 1 d . . . . .
N1 N 0.5675(2) 0.2577(2) 0.39182(16) 0.0176(4) Uani 1 1 d . . . . .
N2 N 0.5815(2) 0.0225(2) 0.42389(16) 0.0191(5) Uani 1 1 d . . . . .
N3 N 0.4499(2) 0.6323(2) 0.34411(16) 0.0188(5) Uani 1 1 d . . . . .
N4 N 0.3947(2) 0.8631(2) 0.34604(16) 0.0187(5) Uani 1 1 d . . . . .
N5 N 0.3534(2) 0.4299(3) 0.47475(18) 0.0270(5) Uani 1 1 d . . . . .
C1 C 0.6661(2) 0.2180(2) 0.43621(18) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.6726(2) 0.0874(3) 0.45398(18) 0.0181(5) Uani 1 1 d . . . . .
C3 C 0.7734(3) 0.0357(3) 0.5028(2) 0.0233(6) Uani 1 1 d . . . . .
H3 H 0.778986 -0.049875 0.515189 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8607(3) 0.1115(3) 0.5310(2) 0.0276(7) Uani 1 1 d . . . . .
H4 H 0.927456 0.078337 0.564367 0.033 Uiso 1 1 calc R U . . .
C5 C 0.8545(3) 0.2405(3) 0.5116(2) 0.0273(6) Uani 1 1 d . . . . .
H5 H 0.917647 0.290490 0.532111 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7608(3) 0.2937(3) 0.4647(2) 0.0234(6) Uani 1 1 d . . . . .
H6 H 0.758651 0.379015 0.451307 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3464(2) 0.6583(2) 0.30321(18) 0.0165(5) Uani 1 1 d . . . . .
C8 C 0.3156(2) 0.7864(2) 0.30586(18) 0.0171(5) Uani 1 1 d . . . . .
C9 C 0.2057(2) 0.8234(3) 0.2675(2) 0.0218(6) Uani 1 1 d . . . . .
H9 H 0.183826 0.906833 0.269932 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1329(2) 0.7374(3) 0.2275(2) 0.0230(6) Uani 1 1 d . . . . .
H10 H 0.059237 0.761465 0.202387 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1644(3) 0.6110(3) 0.2222(2) 0.0241(6) Uani 1 1 d . . . . .
H11 H 0.111687 0.553687 0.192362 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2681(3) 0.5715(3) 0.25901(19) 0.0210(5) Uani 1 1 d . . . . .
H12 H 0.287809 0.487555 0.255255 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2609(3) 0.4129(3) 0.44780(19) 0.0232(6) Uani 1 1 d . . . . .
C14 C 0.1432(3) 0.3939(3) 0.4151(2) 0.0301(7) Uani 1 1 d . . . . .
H14A H 0.121368 0.432912 0.356178 0.045 Uiso 1 1 calc R U . . .
H14B H 0.101127 0.430317 0.457416 0.045 Uiso 1 1 calc R U . . .
H14C H 0.127741 0.305614 0.409724 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.8811(17) . ?
Sb1 F2 1.8868(18) . ?
Sb1 F3 1.8765(18) . ?
Sb1 F4 1.8794(18) . ?
Sb1 F5 1.8788(19) . ?
Sb1 F6 1.8772(18) . ?
Ag1 N1 2.170(2) . ?
Ag1 N3 2.183(2) . ?
Se1 N1 1.810(2) . ?
Se1 N2 1.780(2) . ?
Se2 N3 1.802(2) . ?
Se2 N4 1.789(2) . ?
N1 C1 1.342(4) . ?
N2 C2 1.329(4) . ?
N3 C7 1.336(4) . ?
N4 C8 1.338(4) . ?
N5 C13 1.147(4) . ?
C1 C2 1.447(4) . ?
C1 C6 1.424(4) . ?
C2 C3 1.432(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.357(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.434(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.448(4) . ?
C7 C12 1.422(4) . ?
C8 C9 1.424(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.357(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.436(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.453(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 F2 88.83(8) . . ?
F3 Sb1 F1 89.53(8) . . ?
F3 Sb1 F2 90.51(9) . . ?
F3 Sb1 F4 90.66(9) . . ?
F3 Sb1 F5 178.50(9) . . ?
F3 Sb1 F6 88.74(9) . . ?
F4 Sb1 F1 89.42(8) . . ?
F4 Sb1 F2 177.89(8) . . ?
F5 Sb1 F1 91.85(8) . . ?
F5 Sb1 F2 88.93(9) . . ?
F5 Sb1 F4 89.94(9) . . ?
F6 Sb1 F1 178.08(8) . . ?
F6 Sb1 F2 90.36(8) . . ?
F6 Sb1 F4 91.43(9) . . ?
F6 Sb1 F5 89.87(9) . . ?
N1 Ag1 N3 171.53(9) . . ?
N2 Se1 N1 93.09(11) . . ?
N4 Se2 N3 92.99(11) . . ?
Se1 N1 Ag1 126.09(12) . . ?
C1 N1 Ag1 125.12(19) . . ?
C1 N1 Se1 107.42(18) . . ?
C2 N2 Se1 108.06(19) . . ?
Se2 N3 Ag1 125.15(13) . . ?
C7 N3 Ag1 125.76(19) . . ?
C7 N3 Se2 108.10(19) . . ?
C8 N4 Se2 107.63(19) . . ?
N1 C1 C2 115.0(2) . . ?
N1 C1 C6 125.1(3) . . ?
C6 C1 C2 119.9(3) . . ?
N2 C2 C1 116.4(3) . . ?
N2 C2 C3 124.0(3) . . ?
C3 C2 C1 119.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 H6 120.8 . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 H6 120.8 . . ?
N3 C7 C8 114.9(2) . . ?
N3 C7 C12 125.3(3) . . ?
C12 C7 C8 119.7(3) . . ?
N4 C8 C7 116.3(2) . . ?
N4 C8 C9 124.1(3) . . ?
C9 C8 C7 119.6(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 H12 120.6 . . ?
C11 C12 C7 118.8(3) . . ?
C11 C12 H12 120.6 . . ?
N5 C13 C14 178.6(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 C1 C2 166.92(18) . . . . ?
Ag1 N1 C1 C6 -13.7(4) . . . . ?
Ag1 N3 C7 C8 167.42(18) . . . . ?
Ag1 N3 C7 C12 -12.7(4) . . . . ?
Se1 N1 C1 C2 -0.3(3) . . . . ?
Se1 N1 C1 C6 179.0(2) . . . . ?
Se1 N2 C2 C1 -0.5(3) . . . . ?
Se1 N2 C2 C3 178.6(2) . . . . ?
Se2 N3 C7 C8 -1.6(3) . . . . ?
Se2 N3 C7 C12 178.3(2) . . . . ?
Se2 N4 C8 C7 -1.2(3) . . . . ?
Se2 N4 C8 C9 178.2(2) . . . . ?
N1 Se1 N2 C2 0.3(2) . . . . ?
N1 C1 C2 N2 0.6(4) . . . . ?
N1 C1 C2 C3 -178.6(3) . . . . ?
N1 C1 C6 C5 178.1(3) . . . . ?
N2 Se1 N1 Ag1 -167.05(15) . . . . ?
N2 Se1 N1 C1 0.0(2) . . . . ?
N2 C2 C3 C4 -179.3(3) . . . . ?
N3 Se2 N4 C8 0.3(2) . . . . ?
N3 C7 C8 N4 2.0(4) . . . . ?
N3 C7 C8 C9 -177.4(3) . . . . ?
N3 C7 C12 C11 178.3(3) . . . . ?
N4 Se2 N3 Ag1 -168.32(15) . . . . ?
N4 Se2 N3 C7 0.8(2) . . . . ?
N4 C8 C9 C10 179.2(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C1 C6 C5 -2.6(4) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C6 C1 C2 N2 -178.8(3) . . . . ?
C6 C1 C2 C3 2.1(4) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C8 C7 C12 C11 -1.8(4) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
C10 C11 C12 C7 -0.2(5) . . . . ?
C12 C7 C8 N4 -177.9(3) . . . . ?
C12 C7 C8 C9 2.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9a
_database_code_depnum_ccdc_archive 'CCDC 2485248'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2025-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H30 Ag2 N10 S4 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C44 H30 Ag2 Cl2 N10 O8 S4'
_chemical_formula_weight         1241.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4983(10)
_cell_length_b                   9.4191(12)
_cell_length_c                   16.203(2)
_cell_angle_alpha                91.584(10)
_cell_angle_beta                 90.423(10)
_cell_angle_gamma                104.261(10)
_cell_volume                     1108.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7574
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.8116
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 4 0.0910
0 1 -3 0.0830
-1 1 -1 0.1370
4 -3 0 0.1370
-1 -2 1 0.1360
2 3 -4 0.1520
0 1 3 0.0580
-2 4 3 0.0860
1 -5 3 0.1260
-1 -3 -4 0.0680
1 0 -5 0.0910
0 -1 -3 0.0780
1 0 4 0.1020

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_size_rad          0.030
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21861
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.327
_diffrn_reflns_theta_min         2.232
_diffrn_ambient_temperature      120
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
 539 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5563
_reflns_number_total             5978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.29.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.4, Darmstadt 2024
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+2.1149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.36110(3) 0.36152(2) 0.23014(2) 0.02538(7) Uani 1 1 d . . . . .
S1 S 0.32882(8) 0.17107(6) 0.40686(4) 0.02143(11) Uani 1 1 d . . . . .
S2 S 0.54334(9) 0.12548(7) 0.10784(4) 0.02580(13) Uani 1 1 d . . . . .
N1 N 0.2911(3) 0.3152(2) 0.36494(12) 0.0191(3) Uani 1 1 d . . . . .
N2 N 0.3223(3) 0.2126(2) 0.50290(12) 0.0214(4) Uani 1 1 d . . . . .
N3 N 0.5581(3) 0.2939(2) 0.13843(12) 0.0218(4) Uani 1 1 d . . . . .
N4 N 0.6412(3) 0.1485(2) 0.02014(13) 0.0250(4) Uani 1 1 d . . . . .
N5 N 0.4592(3) 0.6161(2) 0.24298(13) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.2676(3) 0.4076(2) 0.42888(13) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.2870(3) 0.3476(2) 0.50813(13) 0.0175(4) Uani 1 1 d . . . . .
C3 C 0.2673(3) 0.4248(3) 0.58143(13) 0.0191(4) Uani 1 1 d . . . . .
H3 H 0.277465 0.383981 0.633695 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2324(3) 0.5628(2) 0.57566(13) 0.0169(4) Uani 1 1 d . . . . .
C5 C 0.2116(3) 0.6229(2) 0.49606(13) 0.0169(4) Uani 1 1 d . . . . .
C6 C 0.2268(3) 0.5443(2) 0.42315(13) 0.0169(4) Uani 1 1 d . . . . .
H6 H 0.209875 0.582740 0.370884 0.020 Uiso 1 1 calc R U . . .
C7 C 0.2123(3) 0.6471(3) 0.64912(14) 0.0208(4) Uani 1 1 d . . . . .
H7 H 0.224419 0.608764 0.701908 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1760(3) 0.7814(3) 0.64345(15) 0.0222(4) Uani 1 1 d . . . . .
H8 H 0.163815 0.835952 0.692401 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1560(3) 0.8413(2) 0.56479(15) 0.0215(4) Uani 1 1 d . . . . .
H9 H 0.131908 0.935449 0.561928 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1713(3) 0.7641(2) 0.49375(14) 0.0198(4) Uani 1 1 d . . . . .
H10 H 0.155087 0.804469 0.441956 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6453(3) 0.3807(3) 0.07705(13) 0.0187(4) Uani 1 1 d . . . . .
C12 C 0.6916(3) 0.2958(3) 0.00893(14) 0.0199(4) Uani 1 1 d . . . . .
C13 C 0.7791(3) 0.3642(3) -0.06105(14) 0.0200(4) Uani 1 1 d . . . . .
H13 H 0.811251 0.308341 -0.105704 0.024 Uiso 1 1 calc R U . . .
C14 C 0.8173(3) 0.5162(3) -0.06289(13) 0.0186(4) Uani 1 1 d . . . . .
C15 C 0.7712(3) 0.6019(3) 0.00588(13) 0.0188(4) Uani 1 1 d . . . . .
C16 C 0.6863(3) 0.5340(2) 0.07563(13) 0.0191(4) Uani 1 1 d . . . . .
H16 H 0.657095 0.590037 0.120901 0.023 Uiso 1 1 calc R U . . .
C17 C 0.9062(3) 0.5923(3) -0.13311(14) 0.0220(4) Uani 1 1 d . . . . .
H17 H 0.939483 0.538073 -0.178231 0.026 Uiso 1 1 calc R U . . .
C18 C 0.9433(3) 0.7423(3) -0.13560(14) 0.0243(5) Uani 1 1 d . . . . .
H18 H 1.000485 0.790758 -0.182713 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8963(3) 0.8269(3) -0.06754(15) 0.0241(4) Uani 1 1 d . . . . .
H19 H 0.922516 0.930602 -0.069967 0.029 Uiso 1 1 calc R U . . .
C20 C 0.8144(3) 0.7587(3) 0.00035(14) 0.0225(4) Uani 1 1 d . . . . .
H20 H 0.785172 0.815973 0.045035 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4851(3) 0.7324(3) 0.27076(14) 0.0212(4) Uani 1 1 d . . . . .
C22 C 0.5178(4) 0.8781(3) 0.30987(17) 0.0284(5) Uani 1 1 d . . . . .
H22A H 0.605522 0.948283 0.277174 0.043 Uiso 1 1 calc R U . . .
H22B H 0.568289 0.876209 0.365667 0.043 Uiso 1 1 calc R U . . .
H22C H 0.401506 0.907755 0.313027 0.043 Uiso 1 1 calc R U . . .
Cl1 Cl -0.01791(9) 1.11847(7) 0.75298(4) 0.02915(13) Uani 1 1 d . . . . .
O1 O 0.1284(3) 1.0942(3) 0.80480(13) 0.0452(6) Uani 1 1 d . . . . .
O2 O -0.1863(4) 1.0121(4) 0.7722(2) 0.0787(12) Uani 1 1 d . . . . .
O3 O 0.0223(3) 1.0943(2) 0.66840(12) 0.0377(5) Uani 1 1 d . . . . .
O4 O -0.0399(7) 1.2628(4) 0.7630(2) 0.0894(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.2787(19) . ?
Ag1 N3 2.289(2) . ?
Ag1 N5 2.332(2) . ?
Ag1 C17 2.664(2) 2_665 ?
Ag1 C18 2.698(2) 2_665 ?
S1 N1 1.619(2) . ?
S1 N2 1.598(2) . ?
S2 N3 1.626(2) . ?
S2 N4 1.600(2) . ?
N1 C1 1.375(3) . ?
N2 C2 1.362(3) . ?
N3 C11 1.369(3) . ?
N4 C12 1.363(3) . ?
N5 C21 1.143(3) . ?
C1 C2 1.438(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.403(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C4 C5 1.445(3) . ?
C4 C7 1.442(3) . ?
C5 C6 1.397(3) . ?
C5 C10 1.436(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.363(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.429(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.365(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.439(3) . ?
C11 C16 1.402(3) . ?
C12 C13 1.405(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C14 C15 1.451(3) . ?
C14 C17 1.440(3) . ?
C15 C16 1.393(3) . ?
C15 C20 1.437(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.373(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.438(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.362(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.459(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Cl1 O1 1.443(2) . ?
Cl1 O2 1.447(3) . ?
Cl1 O3 1.429(2) . ?
Cl1 O4 1.414(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N3 134.81(7) . . ?
N1 Ag1 N5 98.02(7) . . ?
N1 Ag1 C17 116.94(7) . 2_665 ?
N1 Ag1 C18 109.21(7) . 2_665 ?
N3 Ag1 N5 105.20(7) . . ?
N3 Ag1 C17 103.15(7) . 2_665 ?
N3 Ag1 C18 95.10(7) . 2_665 ?
N5 Ag1 C17 85.74(8) . 2_665 ?
N5 Ag1 C18 115.40(8) . 2_665 ?
C17 Ag1 C18 29.68(8) 2_665 2_665 ?
N2 S1 N1 101.52(10) . . ?
N4 S2 N3 101.38(11) . . ?
S1 N1 Ag1 120.45(10) . . ?
C1 N1 Ag1 130.55(15) . . ?
C1 N1 S1 106.33(15) . . ?
C2 N2 S1 106.84(16) . . ?
S2 N3 Ag1 123.86(11) . . ?
C11 N3 Ag1 124.22(15) . . ?
C11 N3 S2 106.40(16) . . ?
C12 N4 S2 106.69(16) . . ?
C21 N5 Ag1 160.42(19) . . ?
N1 C1 C2 112.09(19) . . ?
N1 C1 C6 127.3(2) . . ?
C6 C1 C2 120.57(19) . . ?
N2 C2 C1 113.21(19) . . ?
N2 C2 C3 125.8(2) . . ?
C3 C2 C1 121.0(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 120.73(19) . . ?
C3 C4 C7 120.6(2) . . ?
C7 C4 C5 118.7(2) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 C10 120.8(2) . . ?
C10 C5 C4 118.38(19) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 C1 118.48(19) . . ?
C5 C6 H6 120.8 . . ?
C4 C7 H7 119.7 . . ?
C8 C7 C4 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 121.1(2) . . ?
C9 C10 H10 119.5 . . ?
N3 C11 C12 112.1(2) . . ?
N3 C11 C16 126.9(2) . . ?
C16 C11 C12 121.0(2) . . ?
N4 C12 C11 113.4(2) . . ?
N4 C12 C13 125.6(2) . . ?
C13 C12 C11 121.0(2) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 C12 117.9(2) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 C17 120.4(2) . . ?
C17 C14 C15 118.5(2) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 C20 120.6(2) . . ?
C20 C15 C14 118.5(2) . . ?
C11 C16 H16 121.0 . . ?
C15 C16 C11 118.1(2) . . ?
C15 C16 H16 121.0 . . ?
Ag1 C17 H17 87.1 2_665 . ?
C14 C17 Ag1 106.41(14) . 2_665 ?
C14 C17 H17 119.6 . . ?
C18 C17 Ag1 76.51(14) . 2_665 ?
C18 C17 C14 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
Ag1 C18 H18 87.9 2_665 . ?
C17 C18 Ag1 73.81(14) . 2_665 ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(2) . . ?
C19 C18 Ag1 108.38(16) . 2_665 ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.4(2) . . ?
C19 C20 H20 119.3 . . ?
N5 C21 C22 177.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 Cl1 O2 108.56(15) . . ?
O3 Cl1 O1 109.35(14) . . ?
O3 Cl1 O2 107.6(2) . . ?
O4 Cl1 O1 111.9(2) . . ?
O4 Cl1 O2 110.8(3) . . ?
O4 Cl1 O3 108.53(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 C1 C2 -160.06(15) . . . . ?
Ag1 N1 C1 C6 20.8(3) . . . . ?
Ag1 N3 C11 C12 -154.31(15) . . . . ?
Ag1 N3 C11 C16 24.6(3) . . . . ?
Ag1 C17 C18 C19 102.1(2) 2_665 . . . ?
Ag1 C18 C19 C20 81.7(2) 2_665 . . . ?
S1 N1 C1 C2 1.0(2) . . . . ?
S1 N1 C1 C6 -178.16(19) . . . . ?
S1 N2 C2 C1 0.0(2) . . . . ?
S1 N2 C2 C3 179.06(19) . . . . ?
S2 N3 C11 C12 0.2(2) . . . . ?
S2 N3 C11 C16 179.12(19) . . . . ?
S2 N4 C12 C11 0.8(2) . . . . ?
S2 N4 C12 C13 -178.8(2) . . . . ?
N1 S1 N2 C2 0.52(17) . . . . ?
N1 C1 C2 N2 -0.7(3) . . . . ?
N1 C1 C2 C3 -179.78(19) . . . . ?
N1 C1 C6 C5 -178.8(2) . . . . ?
N2 S1 N1 Ag1 162.46(11) . . . . ?
N2 S1 N1 C1 -0.90(17) . . . . ?
N2 C2 C3 C4 179.6(2) . . . . ?
N3 S2 N4 C12 -0.59(19) . . . . ?
N3 C11 C12 N4 -0.7(3) . . . . ?
N3 C11 C12 C13 178.9(2) . . . . ?
N3 C11 C16 C15 -178.0(2) . . . . ?
N4 S2 N3 Ag1 154.85(13) . . . . ?
N4 S2 N3 C11 0.23(18) . . . . ?
N4 C12 C13 C14 178.7(2) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C2 C1 C6 C5 2.1(3) . . . . ?
C2 C3 C4 C5 1.8(3) . . . . ?
C2 C3 C4 C7 -179.6(2) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C3 C4 C5 C10 178.5(2) . . . . ?
C3 C4 C7 C8 -179.2(2) . . . . ?
C4 C5 C6 C1 -1.7(3) . . . . ?
C4 C5 C10 C9 1.1(3) . . . . ?
C4 C7 C8 C9 0.4(3) . . . . ?
C5 C4 C7 C8 -0.6(3) . . . . ?
C6 C1 C2 N2 178.53(19) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C6 C5 C10 C9 179.9(2) . . . . ?
C7 C4 C5 C6 -178.9(2) . . . . ?
C7 C4 C5 C10 -0.1(3) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C9 C10 C5 -1.3(3) . . . . ?
C10 C5 C6 C1 179.54(19) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C11 C16 C15 0.8(3) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C12 C13 C14 C17 -179.8(2) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C13 C14 C15 C20 179.9(2) . . . . ?
C13 C14 C17 Ag1 95.8(2) . . . 2_665 ?
C13 C14 C17 C18 179.6(2) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C14 C15 C20 C19 0.1(3) . . . . ?
C14 C17 C18 Ag1 -101.3(2) . . . 2_665 ?
C14 C17 C18 C19 0.8(4) . . . . ?
C15 C14 C17 Ag1 -85.0(2) . . . 2_665 ?
C15 C14 C17 C18 -1.2(3) . . . . ?
C16 C11 C12 N4 -179.6(2) . . . . ?
C16 C11 C12 C13 -0.1(3) . . . . ?
C16 C15 C20 C19 -179.6(2) . . . . ?
C17 C14 C15 C16 -179.6(2) . . . . ?
C17 C14 C15 C20 0.7(3) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C15 -0.6(4) . . . . ?
C20 C15 C16 C11 179.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '100.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   8.0
_STOE_evaluation_integration_B   -1.0
_STOE_evaluation_integration_EMS 0.020
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.0
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 58.7
_STOE_evaluation_LANA_max_2theta_desired 58.7
_STOE_evaluation_LANA_mean_redundancy 3.7
_STOE_evaluation_LANA_number_refls_after_OR 21862
_STOE_evaluation_LANA_number_refls_outliers 8556
_STOE_evaluation_LANA_number_refls_total 30418
_STOE_evaluation_LANA_number_refls_unique 5979
_STOE_evaluation_LANA_number_refls_written 21862
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.7   12.9   19.1   25.3   31.5   37.7   43.9   50.1   56.3
#----------------------------------------------------------------------------
<Resolution>    5.15   3.06   2.12   1.61   1.30   1.10   0.95   0.84   0.76
N(total)         171    569   1265   2055   3067   4536   5783   7008   5964
<Redundancy>     3.5    3.8    3.9    3.5    3.7    3.9    3.8    3.7    3.3
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0  100.0  100.0   91.7
<I/sigma>      475.9  360.4  227.2  168.7  106.8   82.7   50.5   33.2   18.5
R(int)         0.036  0.019  0.018  0.017  0.018  0.018  0.021  0.028  0.044
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     jana2
_STOE_measurement_max_exposure_per_frame '12.0 s'
_STOE_measurement_mean_exposure_per_frame '12.0 s'
_STOE_measurement_min_exposure_per_frame '12.0 s'
_STOE_measurement_total_exposure_time '108 min'
_STOE_measurement_total_frame_number 539
_STOE_measurement_total_run_number 4
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2485247'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2024-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 Ag N4 Se2 +, Cl O4 -'
_chemical_formula_sum            'C16 H16 Ag Cl N4 O4 Se2'
_chemical_formula_weight         629.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4239(19)
_cell_length_b                   13.407(4)
_cell_length_c                   20.291(5)
_cell_angle_alpha                107.42(2)
_cell_angle_beta                 98.47(2)
_cell_angle_gamma                93.08(2)
_cell_volume                     1895.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4987
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.415
_exptl_absorpt_coefficient_mu    5.077
_exptl_absorpt_correction_T_max  0.8849
_exptl_absorpt_correction_T_min  0.4053
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16208
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.200
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         2.135
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5567
_reflns_number_total             6804
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.057
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         6804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.1006
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+112.0823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C13(H13), C14(H14), C21(H21), C22(H22), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.75485(19) 0.42140(11) 0.54712(7) 0.0362(4) Uani 1 1 d . . . . .
Se1 Se 0.7539(2) 0.32838(15) 0.36743(9) 0.0331(4) Uani 1 1 d . . . . .
Se2 Se 0.7625(2) 0.64381(14) 0.69095(9) 0.0325(4) Uani 1 1 d . . . . .
N1 N 0.7493(19) 0.3003(12) 0.4484(7) 0.033(3) Uani 1 1 d . . . . .
N2 N 0.793(2) 0.1970(13) 0.3219(8) 0.040(4) Uani 1 1 d . . . . .
N3 N 0.8087(18) 0.5103(11) 0.6585(7) 0.031(3) Uani 1 1 d . . . . .
N4 N 0.790(2) 0.6423(12) 0.7801(7) 0.034(3) Uani 1 1 d . . . . .
C1 C 0.772(2) 0.1989(14) 0.4366(9) 0.031(4) Uani 1 1 d . . . . .
C2 C 0.796(2) 0.1411(15) 0.3669(9) 0.035(4) Uani 1 1 d . . . . .
C3 C 0.817(3) 0.0303(16) 0.3481(10) 0.040(5) Uani 1 1 d . . . . .
C4 C 0.811(2) -0.0161(15) 0.3979(9) 0.034(4) Uani 1 1 d . . . . .
C5 C 0.787(2) 0.0422(16) 0.4678(10) 0.039(4) Uani 1 1 d . . . . .
H5 H 0.784934 0.006014 0.501423 0.047 Uiso 1 1 calc R . . . .
C6 C 0.767(2) 0.1446(15) 0.4872(9) 0.037(4) Uani 1 1 d . . . . .
H6 H 0.749168 0.180496 0.533497 0.044 Uiso 1 1 calc R . . . .
C7 C 0.838(3) -0.0235(15) 0.2742(9) 0.040(4) Uani 1 1 d . . . . .
H7A H 0.732459 -0.014317 0.242254 0.060 Uiso 1 1 calc GR . . . .
H7B H 0.845565 -0.098580 0.267357 0.060 Uiso 1 1 calc GR . . . .
H7C H 0.950371 0.007156 0.264554 0.060 Uiso 1 1 calc GR . . . .
C8 C 0.826(3) -0.1340(16) 0.3819(11) 0.043(5) Uani 1 1 d . . . . .
H8A H 0.738365 -0.172605 0.339533 0.065 Uiso 1 1 calc GR . . . .
H8B H 0.797689 -0.156167 0.421469 0.065 Uiso 1 1 calc GR . . . .
H8C H 0.950234 -0.148951 0.374512 0.065 Uiso 1 1 calc GR . . . .
C9 C 0.844(2) 0.4741(15) 0.7116(9) 0.035(4) Uani 1 1 d . . . . .
C10 C 0.831(2) 0.5455(15) 0.7791(10) 0.034(4) Uani 1 1 d . . . . .
C11 C 0.858(2) 0.5153(14) 0.8418(9) 0.031(4) Uani 1 1 d . . . . .
C12 C 0.902(2) 0.4174(15) 0.8359(9) 0.034(4) Uani 1 1 d . . . . .
C13 C 0.920(2) 0.3444(14) 0.7693(9) 0.034(4) Uani 1 1 d . . . . .
H13 H 0.953916 0.276402 0.767611 0.041 Uiso 1 1 calc R . . . .
C14 C 0.891(2) 0.3706(14) 0.7070(9) 0.036(4) Uani 1 1 d . . . . .
H14 H 0.901155 0.321301 0.663373 0.043 Uiso 1 1 calc R . . . .
C15 C 0.836(2) 0.5927(15) 0.9090(9) 0.036(4) Uani 1 1 d . . . . .
H15A H 0.946063 0.642573 0.927626 0.054 Uiso 1 1 calc GR . . . .
H15B H 0.816257 0.555728 0.942810 0.054 Uiso 1 1 calc GR . . . .
H15C H 0.729755 0.630728 0.901038 0.054 Uiso 1 1 calc GR . . . .
C16 C 0.936(3) 0.3789(16) 0.8979(9) 0.042(5) Uani 1 1 d . . . . .
H16A H 1.053799 0.412638 0.926920 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.939577 0.302559 0.881947 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.837947 0.396286 0.925443 0.063 Uiso 1 1 calc GR . . . .
Ag2 Ag 0.71181(19) 1.07440(11) 0.99804(7) 0.0351(4) Uani 1 1 d . . . . .
Se3 Se 0.7237(2) 0.84236(14) 0.86228(9) 0.0323(4) Uani 1 1 d . . . . .
N5 N 0.6766(19) 0.9775(12) 0.8899(8) 0.032(3) Uani 1 1 d . . . . .
N6 N 0.714(2) 0.8412(13) 0.7740(8) 0.037(4) Uani 1 1 d . . . . .
C17 C 0.662(2) 1.0118(15) 0.8328(9) 0.031(4) Uani 1 1 d . . . . .
C18 C 0.682(2) 0.9355(13) 0.7698(8) 0.029(4) Uani 1 1 d . . . . .
C19 C 0.674(2) 0.9601(14) 0.7063(9) 0.032(4) Uani 1 1 d . . . . .
C20 C 0.648(2) 1.0633(15) 0.7087(9) 0.034(4) Uani 1 1 d . . . . .
C21 C 0.624(2) 1.1383(15) 0.7747(10) 0.038(4) Uani 1 1 d . . . . .
H21 H 0.601965 1.207724 0.775296 0.046 Uiso 1 1 calc R . . . .
C22 C 0.630(2) 1.1143(15) 0.8356(10) 0.037(4) Uani 1 1 d . . . . .
H22 H 0.613130 1.164930 0.877854 0.044 Uiso 1 1 calc R . . . .
C23 C 0.699(3) 0.8764(15) 0.6398(10) 0.038(4) Uani 1 1 d . . . . .
H23A H 0.821091 0.852537 0.646457 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.687053 0.905805 0.600755 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.605748 0.816704 0.629165 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.649(3) 1.1005(15) 0.6464(10) 0.042(5) Uani 1 1 d . . . . .
H24A H 0.770388 1.096253 0.632883 0.062 Uiso 1 1 calc GR . . . .
H24B H 0.619832 1.173579 0.658100 0.062 Uiso 1 1 calc GR . . . .
H24C H 0.557234 1.056269 0.607330 0.062 Uiso 1 1 calc GR . . . .
Se4 Se 0.7721(2) 1.17815(14) 1.18167(9) 0.0316(4) Uani 1 1 d . . . . .
N7 N 0.736(2) 1.1987(12) 1.0976(7) 0.034(3) Uani 1 1 d . . . . .
N8 N 0.732(2) 1.3109(12) 1.2245(7) 0.033(3) Uani 1 1 d . . . . .
C25 C 0.703(2) 1.2976(14) 1.1053(9) 0.031(4) Uani 1 1 d . . . . .
C26 C 0.699(2) 1.3595(14) 1.1759(9) 0.031(4) Uani 1 1 d . . . . .
C27 C 0.662(2) 1.4661(13) 1.1933(9) 0.030(4) Uani 1 1 d . . . . .
C28 C 0.638(2) 1.5086(14) 1.1401(9) 0.034(4) Uani 1 1 d . . . . .
C29 C 0.645(2) 1.4427(15) 1.0677(10) 0.037(4) Uani 1 1 d . . . . .
H29 H 0.629148 1.474342 1.031430 0.045 Uiso 1 1 calc R . . . .
C30 C 0.673(3) 1.3416(16) 1.0505(9) 0.038(4) Uani 1 1 d . . . . .
H30 H 0.673691 1.301044 1.003239 0.046 Uiso 1 1 calc R . . . .
C31 C 0.648(3) 1.5275(15) 1.2676(9) 0.039(4) Uani 1 1 d . . . . .
H31A H 0.594306 1.480568 1.290069 0.058 Uiso 1 1 calc GR . . . .
H31B H 0.569653 1.584045 1.267201 0.058 Uiso 1 1 calc GR . . . .
H31C H 0.770067 1.557868 1.293802 0.058 Uiso 1 1 calc GR . . . .
C32 C 0.596(3) 1.6197(14) 1.1487(10) 0.041(4) Uani 1 1 d . . . . .
H32A H 0.491476 1.633992 1.173448 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.565188 1.629174 1.102423 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.702705 1.668373 1.175796 0.061 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.7273(6) 0.6279(4) 0.4725(2) 0.0381(10) Uani 1 1 d . . . . .
O1 O 0.623(2) 0.5296(12) 0.4448(7) 0.055(4) Uani 1 1 d . . . . .
O2 O 0.8704(17) 0.6332(13) 0.4345(7) 0.049(4) Uani 1 1 d . . . . .
O3 O 0.801(2) 0.6417(14) 0.5447(6) 0.060(4) Uani 1 1 d . . . . .
O4 O 0.605(2) 0.7053(12) 0.4701(8) 0.052(4) Uani 1 1 d . . . . .
Cl2 Cl 0.8257(6) 0.8728(4) 1.0612(2) 0.0348(10) Uani 1 1 d . . . . .
O5 O 0.9742(17) 0.8268(11) 1.0301(7) 0.044(3) Uani 1 1 d . . . . .
O6 O 0.6708(19) 0.8668(12) 1.0065(7) 0.049(4) Uani 1 1 d . . . . .
O7 O 0.883(2) 0.9827(11) 1.0994(8) 0.051(4) Uani 1 1 d . . . . .
O8 O 0.771(2) 0.8191(12) 1.1078(8) 0.060(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.161(14) . ?
Ag1 N3 2.180(14) . ?
Se1 N1 1.796(15) . ?
Se1 N2 1.789(15) . ?
Se2 N3 1.784(14) . ?
Se2 N4 1.796(14) . ?
N1 C1 1.33(2) . ?
N2 C2 1.34(2) . ?
N3 C9 1.31(2) . ?
N4 C10 1.35(2) . ?
C1 C2 1.44(2) . ?
C1 C6 1.43(3) . ?
C2 C3 1.44(3) . ?
C3 C4 1.34(3) . ?
C3 C7 1.49(2) . ?
C4 C5 1.44(3) . ?
C4 C8 1.53(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.33(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.44(2) . ?
C9 C14 1.43(3) . ?
C10 C11 1.44(3) . ?
C11 C12 1.34(3) . ?
C11 C15 1.49(2) . ?
C12 C13 1.44(2) . ?
C12 C16 1.49(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.40(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Ag2 N5 2.158(15) . ?
Ag2 N7 2.176(14) . ?
Se3 N5 1.799(15) . ?
Se3 N6 1.776(15) . ?
N5 C17 1.36(2) . ?
N6 C18 1.32(2) . ?
C17 C18 1.41(2) . ?
C17 C22 1.39(3) . ?
C18 C19 1.42(2) . ?
C19 C20 1.39(3) . ?
C19 C23 1.52(2) . ?
C20 C21 1.46(2) . ?
C20 C24 1.49(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.36(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Se4 N7 1.792(15) . ?
Se4 N8 1.794(14) . ?
N7 C25 1.33(2) . ?
N8 C26 1.34(2) . ?
C25 C26 1.43(2) . ?
C25 C30 1.40(2) . ?
C26 C27 1.42(2) . ?
C27 C28 1.36(3) . ?
C27 C31 1.51(2) . ?
C28 C29 1.48(2) . ?
C28 C32 1.50(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.33(3) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl1 O1 1.404(16) . ?
Cl1 O2 1.412(13) . ?
Cl1 O3 1.440(14) . ?
Cl1 O4 1.420(14) . ?
Cl2 O5 1.429(12) . ?
Cl2 O6 1.457(13) . ?
Cl2 O7 1.451(15) . ?
Cl2 O8 1.437(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N3 162.5(6) . . ?
N2 Se1 N1 93.1(7) . . ?
N3 Se2 N4 93.1(7) . . ?
Se1 N1 Ag1 122.9(8) . . ?
C1 N1 Ag1 128.9(12) . . ?
C1 N1 Se1 107.4(11) . . ?
C2 N2 Se1 107.8(12) . . ?
Se2 N3 Ag1 122.6(8) . . ?
C9 N3 Ag1 127.8(12) . . ?
C9 N3 Se2 108.4(11) . . ?
C10 N4 Se2 106.6(11) . . ?
N1 C1 C2 116.4(16) . . ?
N1 C1 C6 124.6(16) . . ?
C6 C1 C2 118.9(16) . . ?
N2 C2 C1 115.3(16) . . ?
N2 C2 C3 123.7(16) . . ?
C1 C2 C3 121.0(16) . . ?
C2 C3 C7 117.1(17) . . ?
C4 C3 C2 117.2(17) . . ?
C4 C3 C7 125.6(19) . . ?
C3 C4 C5 121.6(18) . . ?
C3 C4 C8 120.9(17) . . ?
C5 C4 C8 117.5(17) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 122.9(18) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 H6 120.8 . . ?
C5 C6 C1 118.3(16) . . ?
C5 C6 H6 120.8 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 115.9(16) . . ?
N3 C9 C14 125.2(16) . . ?
C14 C9 C10 118.9(16) . . ?
N4 C10 C9 115.9(16) . . ?
N4 C10 C11 121.9(16) . . ?
C11 C10 C9 122.2(16) . . ?
C10 C11 C15 118.8(16) . . ?
C12 C11 C10 117.7(16) . . ?
C12 C11 C15 123.5(16) . . ?
C11 C12 C13 121.6(17) . . ?
C11 C12 C16 121.9(16) . . ?
C13 C12 C16 116.5(17) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.1(17) . . ?
C14 C13 H13 118.9 . . ?
C9 C14 H14 121.3 . . ?
C13 C14 C9 117.5(16) . . ?
C13 C14 H14 121.3 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 Ag2 N7 167.9(6) . . ?
N6 Se3 N5 92.0(7) . . ?
Se3 N5 Ag2 124.1(8) . . ?
C17 N5 Ag2 126.4(12) . . ?
C17 N5 Se3 107.6(11) . . ?
C18 N6 Se3 109.1(11) . . ?
N5 C17 C18 115.0(16) . . ?
N5 C17 C22 123.0(16) . . ?
C22 C17 C18 122.0(16) . . ?
N6 C18 C17 116.3(16) . . ?
N6 C18 C19 122.2(15) . . ?
C17 C18 C19 121.5(16) . . ?
C18 C19 C23 120.0(16) . . ?
C20 C19 C18 117.3(15) . . ?
C20 C19 C23 122.7(16) . . ?
C19 C20 C21 119.0(17) . . ?
C19 C20 C24 122.3(15) . . ?
C21 C20 C24 118.6(17) . . ?
C20 C21 H21 118.2 . . ?
C22 C21 C20 123.6(18) . . ?
C22 C21 H21 118.2 . . ?
C17 C22 H22 121.7 . . ?
C21 C22 C17 116.6(17) . . ?
C21 C22 H22 121.7 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 Se4 N8 91.6(7) . . ?
Se4 N7 Ag2 124.4(8) . . ?
C25 N7 Ag2 125.4(12) . . ?
C25 N7 Se4 109.6(11) . . ?
C26 N8 Se4 108.3(11) . . ?
N7 C25 C26 114.5(15) . . ?
N7 C25 C30 124.9(16) . . ?
C30 C25 C26 120.7(16) . . ?
N8 C26 C25 116.1(15) . . ?
N8 C26 C27 122.0(15) . . ?
C27 C26 C25 121.9(16) . . ?
C26 C27 C31 120.7(16) . . ?
C28 C27 C26 116.9(15) . . ?
C28 C27 C31 122.3(16) . . ?
C27 C28 C29 119.7(16) . . ?
C27 C28 C32 124.2(16) . . ?
C29 C28 C32 116.1(17) . . ?
C28 C29 H29 118.1 . . ?
C30 C29 C28 123.8(18) . . ?
C30 C29 H29 118.1 . . ?
C25 C30 H30 121.5 . . ?
C29 C30 C25 116.9(16) . . ?
C29 C30 H30 121.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 Cl1 O2 110.6(9) . . ?
O1 Cl1 O3 108.0(10) . . ?
O1 Cl1 O4 107.0(10) . . ?
O2 Cl1 O3 110.2(9) . . ?
O2 Cl1 O4 112.3(9) . . ?
O4 Cl1 O3 108.6(9) . . ?
O5 Cl2 O6 109.6(8) . . ?
O5 Cl2 O7 108.7(9) . . ?
O5 Cl2 O8 110.7(9) . . ?
O7 Cl2 O6 108.4(9) . . ?
O8 Cl2 O6 109.3(10) . . ?
O8 Cl2 O7 110.1(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



# start Validation Reply Form
_vrf_PLAT430_8                   
;
PROBLEM: 
Short Inter D...A Contact  Se1      ..N8       .       2.82 Ang. 
RESPONSE: This is a manifestation of strong chalcogen bonding of the 
Se...N type. N-atom is the electron pair donor, while Se-atom 
is the acceptor with an electrophilic region, caused by anisotropy.
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 2485237'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2025-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H4 Ag2 N4 O6 Se'
_chemical_formula_sum            'C6 H4 Ag2 N4 O6 Se'
_chemical_formula_weight         522.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   7.1843(5)
_cell_length_b                   9.6347(4)
_cell_length_c                   15.7023(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.367(6)
_cell_angle_gamma                90
_cell_volume                     1061.67(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19552
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.507
_exptl_absorpt_coefficient_mu    7.149
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_correction_T_min  0.4683
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6536
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.184
_diffrn_reflns_theta_min         2.496
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1352
_reflns_number_total             1436
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+3.3774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.43264(3) 0.29731(2) 0.31527(2) 0.02403(10) Uani 1 1 d . . . . .
Se1 Se 0.250000 0.21406(4) 0.500000 0.01638(11) Uani 1 2 d S T P . .
O1 O 0.5332(3) 0.3529(2) 0.19187(14) 0.0227(4) Uani 1 1 d . . . . .
O2 O 0.5177(3) 0.5636(2) 0.23890(14) 0.0263(4) Uani 1 1 d . . . . .
O3 O 0.5969(4) 0.5263(2) 0.11475(14) 0.0275(5) Uani 1 1 d . . . . .
N1 N 0.2947(3) 0.3419(2) 0.42457(15) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.5499(3) 0.4813(3) 0.18145(15) 0.0195(5) Uani 1 1 d . . . . .
C1 C 0.2751(4) 0.4673(3) 0.45797(17) 0.0168(5) Uani 1 1 d . . . . .
C2 C 0.2998(4) 0.5958(3) 0.41623(18) 0.0185(5) Uani 1 1 d . . . . .
H2 H 0.332612 0.597205 0.360763 0.022 Uiso 1 1 calc R . . . .
C3 C 0.2750(4) 0.7164(3) 0.45788(19) 0.0184(5) Uani 1 1 d . . . . .
H3 H 0.291131 0.802442 0.430813 0.022 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 3.1010(5) 7 ?
Ag1 O1 2.272(2) . ?
Ag1 O2 2.460(2) 4_545 ?
Ag1 N1 2.200(2) . ?
Se1 N1 1.785(2) 2_556 ?
Se1 N1 1.785(2) . ?
O1 N2 1.257(3) . ?
O2 N2 1.259(3) . ?
O3 N2 1.245(3) . ?
N1 C1 1.336(3) . ?
C1 C1 1.441(5) 2_556 ?
C1 C2 1.430(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(4) . ?
C3 C3 1.443(6) 2_556 ?
C3 H3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ag1 Ag1 83.35(6) . 7 ?
O1 Ag1 O2 79.90(7) . 4_545 ?
O2 Ag1 Ag1 70.57(6) 4_545 7 ?
N1 Ag1 Ag1 96.56(6) . 7 ?
N1 Ag1 O1 153.86(8) . . ?
N1 Ag1 O2 124.86(8) . 4_545 ?
N1 Se1 N1 92.72(15) . 2_556 ?
N2 O1 Ag1 113.56(17) . . ?
N2 O2 Ag1 105.44(17) . 4 ?
Se1 N1 Ag1 123.91(12) . . ?
C1 N1 Ag1 125.85(18) . . ?
C1 N1 Se1 108.32(17) . . ?
O1 N2 O2 119.3(2) . . ?
O3 N2 O1 120.2(2) . . ?
O3 N2 O2 120.5(3) . . ?
N1 C1 C1 115.31(14) . 2_556 ?
N1 C1 C2 124.7(2) . . ?
C2 C1 C1 119.98(15) . 2_556 ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C3 121.56(16) . 2_556 ?
C2 C3 H3 119.2 . . ?
C3 C3 H3 119.2 2_556 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5b
_database_code_depnum_ccdc_archive 'CCDC 2485243'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H6 Ag N3 O3 Se'
_chemical_formula_sum            'C10 H6 Ag N3 O3 Se'
_chemical_formula_weight         403.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   6.880(2)
_cell_length_b                   12.017(5)
_cell_length_c                   6.9630(19)
_cell_angle_alpha                90
_cell_angle_beta                 117.27(2)
_cell_angle_gamma                90
_cell_volume                     511.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3038
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      3.42
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.557
_exptl_absorpt_coefficient_mu    5.529
_exptl_absorpt_correction_T_max  0.8390
_exptl_absorpt_correction_T_min  0.4642
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5046
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.974
_diffrn_reflns_theta_min         3.391
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                872
_reflns_number_total             1016
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.825
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.321
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1016
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1614P)²+0.2540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Riding coordinates:
 C5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.250000 0.78131(7) 0.750000 0.0431(5) Uani 1 2 d S T P . .
Se1 Se 0.250000 0.84350(9) 0.250000 0.0342(5) Uani 1 2 d S T P . .
O1 O 0.3204(13) 0.9734(6) 0.6398(13) 0.0604(19) Uani 1 1 d . . . . .
O2 O 0.250000 1.1283(9) 0.750000 0.052(2) Uani 1 2 d S T P . .
N1 N 0.2245(10) 0.7408(6) 0.4221(10) 0.0337(14) Uani 1 1 d . . . . .
N2 N 0.250000 1.0278(9) 0.750000 0.038(2) Uani 1 2 d S T P . .
C1 C 0.2342(12) 0.6413(7) 0.3473(11) 0.0314(16) Uani 1 1 d . . . . .
C2 C 0.2176(11) 0.5392(7) 0.4389(12) 0.0337(15) Uani 1 1 d . . . . .
H2 H 0.196223 0.538729 0.564308 0.040 Uiso 1 1 calc R . . . .
C3 C 0.2325(12) 0.4391(7) 0.3458(13) 0.0348(17) Uani 1 1 d . . . . .
C4 C 0.2172(12) 0.3330(7) 0.4351(12) 0.0354(16) Uani 1 1 d . . . . .
H4 H 0.194883 0.330758 0.559954 0.043 Uiso 1 1 calc R . . . .
C5 C 0.2340(13) 0.2384(8) 0.3445(14) 0.0411(19) Uani 1 1 d . . . . .
H5 H 0.214722 0.171151 0.400202 0.049 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.548(7) 2_556 ?
Ag1 O1 2.548(7) . ?
Ag1 N1 2.261(6) 2_556 ?
Ag1 N1 2.261(6) . ?
Se1 N1 1.784(7) 2 ?
Se1 N1 1.784(7) . ?
O1 N2 1.261(8) . ?
O2 N2 1.208(15) . ?
N1 C1 1.318(10) . ?
C1 C1 1.467(13) 2 ?
C1 C2 1.412(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(12) . ?
C3 C3 1.460(16) 2 ?
C3 C4 1.443(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.331(13) . ?
C5 C5 1.431(18) 2 ?
C5 H5 0.9315 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ag1 O1 50.1(3) . 2_556 ?
N1 Ag1 O1 80.1(2) 2_556 2_556 ?
N1 Ag1 O1 80.1(2) . . ?
N1 Ag1 O1 124.2(2) 2_556 . ?
N1 Ag1 O1 124.2(2) . 2_556 ?
N1 Ag1 N1 155.2(4) . 2_556 ?
N1 Se1 N1 92.5(4) . 2 ?
N2 O1 Ag1 96.2(5) . . ?
Se1 N1 Ag1 122.9(3) . . ?
C1 N1 Ag1 126.8(5) . . ?
C1 N1 Se1 108.9(5) . . ?
O1 N2 O1 117.6(10) 2_556 . ?
O2 N2 O1 121.2(5) . . ?
O2 N2 O1 121.2(5) . 2_556 ?
N1 C1 C1 114.9(4) . 2 ?
N1 C1 C2 125.5(6) . . ?
C2 C1 C1 119.6(4) . 2 ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C3 120.2(5) . 2 ?
C2 C3 C4 121.8(7) . . ?
C4 C3 C3 118.0(5) . 2 ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(8) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C5 121.3(5) . 2 ?
C4 C5 H5 119.0 . . ?
C5 C5 H5 119.6 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O1 N2 O1 -0.001(5) . . . 2_556 ?
Ag1 O1 N2 O2 180.000(4) . . . . ?
Ag1 N1 C1 C1 -166.0(6) . . . 2 ?
Ag1 N1 C1 C2 13.8(11) . . . . ?
Se1 N1 C1 C1 0.9(10) . . . 2 ?
Se1 N1 C1 C2 -179.3(6) . . . . ?
N1 Se1 N1 Ag1 167.2(5) 2 . . . ?
N1 Se1 N1 C1 -0.4(4) 2 . . . ?
N1 C1 C2 C3 -179.4(7) . . . . ?
C1 C1 C2 C3 0.4(13) 2 . . . ?
C1 C2 C3 C3 0.6(13) . . . 2 ?
C1 C2 C3 C4 179.7(7) . . . . ?
C2 C3 C4 C5 -179.4(8) . . . . ?
C3 C3 C4 C5 -0.2(13) 2 . . . ?
C3 C4 C5 C5 -0.4(14) . . . 2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6b
_database_code_depnum_ccdc_archive 'CCDC 2485245'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2024-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 Ag N4 Se2 +, B F4 -, C2 H3 N'
_chemical_formula_sum            'C14 H11 Ag B F4 N5 Se2'
_chemical_formula_weight         601.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8775(5)
_cell_length_b                   10.6277(6)
_cell_length_c                   12.0636(7)
_cell_angle_alpha                68.860(4)
_cell_angle_beta                 88.968(5)
_cell_angle_gamma                69.456(5)
_cell_volume                     875.25(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24609
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.521
_exptl_absorpt_coefficient_mu    5.360
_exptl_absorpt_correction_T_max  0.8514
_exptl_absorpt_correction_T_min  0.4507
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12180
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.251
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3925
_reflns_number_total             4706
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+6.1345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.22864(5) 0.50761(4) 0.51129(3) 0.02442(10) Uani 1 1 d . . . . .
Se1 Se 0.57763(6) 0.18392(5) 0.52718(4) 0.01738(10) Uani 1 1 d . . . . .
Se2 Se -0.11364(6) 0.84673(5) 0.48238(4) 0.01679(10) Uani 1 1 d . . . . .
F1 F 0.5854(5) 0.3167(3) 0.7007(3) 0.0312(7) Uani 1 1 d . . . . .
F2 F 0.6240(4) 0.0832(3) 0.8165(3) 0.0277(6) Uani 1 1 d . . . . .
F3 F 0.8346(4) 0.1746(4) 0.8425(4) 0.0463(9) Uani 1 1 d . . . . .
F4 F 0.5528(5) 0.2539(3) 0.8994(3) 0.0335(7) Uani 1 1 d . . . . .
N1 N 0.3960(5) 0.3537(4) 0.4396(3) 0.0171(7) Uani 1 1 d . . . . .
N2 N 0.5912(5) 0.1167(4) 0.4101(4) 0.0195(8) Uani 1 1 d . . . . .
N3 N 0.0766(5) 0.6804(4) 0.5674(3) 0.0173(7) Uani 1 1 d . . . . .
N4 N -0.1241(5) 0.9163(4) 0.5970(3) 0.0177(7) Uani 1 1 d . . . . .
N5 N 0.1558(6) 0.2992(5) 0.6887(4) 0.0294(9) Uani 1 1 d . . . . .
C1 C 0.3571(6) 0.3493(5) 0.3341(4) 0.0182(8) Uani 1 1 d . . . . .
C2 C 0.4645(6) 0.2165(5) 0.3191(4) 0.0180(8) Uani 1 1 d . . . . .
C3 C 0.4312(7) 0.1982(5) 0.2109(4) 0.0218(9) Uani 1 1 d . . . . .
H3 H 0.500312 0.111495 0.199350 0.026 Uiso 1 1 calc R . . . .
C4 C 0.2984(7) 0.3079(6) 0.1251(4) 0.0244(10) Uani 1 1 d . . . . .
H4 H 0.273934 0.296914 0.052981 0.029 Uiso 1 1 calc R . . . .
C5 C 0.1942(7) 0.4395(6) 0.1405(4) 0.0256(10) Uani 1 1 d . . . . .
H5 H 0.102869 0.513793 0.077870 0.031 Uiso 1 1 calc R . . . .
C6 C 0.2214(6) 0.4621(5) 0.2417(4) 0.0219(9) Uani 1 1 d . . . . .
H6 H 0.151501 0.550726 0.250065 0.026 Uiso 1 1 calc R . . . .
C7 C 0.1174(6) 0.6880(5) 0.6710(4) 0.0181(8) Uani 1 1 d . . . . .
C8 C 0.0056(6) 0.8197(5) 0.6872(4) 0.0178(8) Uani 1 1 d . . . . .
C9 C 0.0403(6) 0.8410(5) 0.7936(4) 0.0217(9) Uani 1 1 d . . . . .
H9 H -0.031983 0.926722 0.805587 0.026 Uiso 1 1 calc R . . . .
C10 C 0.1805(7) 0.7345(5) 0.8776(4) 0.0235(9) Uani 1 1 d . . . . .
H10 H 0.206436 0.746778 0.948812 0.028 Uiso 1 1 calc R . . . .
C11 C 0.2893(6) 0.6045(5) 0.8606(4) 0.0231(9) Uani 1 1 d . . . . .
H11 H 0.385054 0.532780 0.921487 0.028 Uiso 1 1 calc R . . . .
C12 C 0.2614(6) 0.5799(5) 0.7612(4) 0.0203(9) Uani 1 1 d . . . . .
H12 H 0.335830 0.492831 0.752030 0.024 Uiso 1 1 calc R . . . .
C13 C 0.1889(7) 0.2151(5) 0.7852(5) 0.0230(9) Uani 1 1 d . . . . .
C14 C 0.2296(7) 0.1118(6) 0.9078(5) 0.0300(11) Uani 1 1 d . . . . .
H14A H 0.240985 0.016368 0.909160 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.130728 0.144124 0.953403 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.344659 0.104794 0.943910 0.045 Uiso 1 1 calc GR . . . .
B1 B 0.6497(7) 0.2071(6) 0.8148(5) 0.0212(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.151(4) . ?
Ag1 N3 2.142(4) . ?
Se1 N1 1.813(4) . ?
Se1 N2 1.785(4) . ?
Se2 N3 1.819(4) . ?
Se2 N4 1.776(4) . ?
F1 B1 1.401(6) . ?
F2 B1 1.393(6) . ?
F3 B1 1.390(6) . ?
F4 B1 1.394(6) . ?
N1 C1 1.336(6) . ?
N2 C2 1.335(6) . ?
N3 C7 1.333(6) . ?
N4 C8 1.334(6) . ?
N5 C13 1.148(7) . ?
C1 C2 1.442(6) . ?
C1 C6 1.415(6) . ?
C2 C3 1.429(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.355(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.428(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.449(6) . ?
C7 C12 1.421(6) . ?
C8 C9 1.428(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.365(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.433(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.353(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.448(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ag1 N1 172.51(14) . . ?
N2 Se1 N1 92.42(17) . . ?
N4 Se2 N3 92.56(17) . . ?
Se1 N1 Ag1 124.5(2) . . ?
C1 N1 Ag1 125.5(3) . . ?
C1 N1 Se1 108.2(3) . . ?
C2 N2 Se1 108.1(3) . . ?
Se2 N3 Ag1 127.9(2) . . ?
C7 N3 Ag1 124.2(3) . . ?
C7 N3 Se2 107.7(3) . . ?
C8 N4 Se2 108.7(3) . . ?
N1 C1 C2 114.8(4) . . ?
N1 C1 C6 124.8(4) . . ?
C6 C1 C2 120.4(4) . . ?
N2 C2 C1 116.5(4) . . ?
N2 C2 C3 123.9(4) . . ?
C3 C2 C1 119.6(4) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.3(5) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 H6 121.1 . . ?
C5 C6 C1 117.8(4) . . ?
C5 C6 H6 121.1 . . ?
N3 C7 C8 115.3(4) . . ?
N3 C7 C12 124.8(4) . . ?
C12 C7 C8 119.9(4) . . ?
N4 C8 C7 115.8(4) . . ?
N4 C8 C9 124.2(4) . . ?
C9 C8 C7 120.1(4) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(4) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(5) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.7(4) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 H12 121.0 . . ?
C11 C12 C7 118.0(4) . . ?
C11 C12 H12 121.0 . . ?
N5 C13 C14 178.7(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F2 B1 F1 109.2(4) . . ?
F2 B1 F4 109.5(4) . . ?
F3 B1 F1 110.1(4) . . ?
F3 B1 F2 109.4(4) . . ?
F3 B1 F4 109.3(4) . . ?
F4 B1 F1 109.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 C1 C2 -165.0(3) . . . . ?
Ag1 N1 C1 C6 14.2(6) . . . . ?
Ag1 N3 C7 C8 175.3(3) . . . . ?
Ag1 N3 C7 C12 -3.2(6) . . . . ?
Se1 N1 C1 C2 0.3(5) . . . . ?
Se1 N1 C1 C6 179.6(4) . . . . ?
Se1 N2 C2 C1 2.0(5) . . . . ?
Se1 N2 C2 C3 -177.9(4) . . . . ?
Se2 N3 C7 C8 -0.1(5) . . . . ?
Se2 N3 C7 C12 -178.6(4) . . . . ?
Se2 N4 C8 C7 -0.2(5) . . . . ?
Se2 N4 C8 C9 178.4(4) . . . . ?
N1 Se1 N2 C2 -1.5(3) . . . . ?
N1 C1 C2 N2 -1.6(6) . . . . ?
N1 C1 C2 C3 178.3(4) . . . . ?
N1 C1 C6 C5 -178.0(4) . . . . ?
N2 Se1 N1 Ag1 166.2(2) . . . . ?
N2 Se1 N1 C1 0.6(3) . . . . ?
N2 C2 C3 C4 180.0(4) . . . . ?
N3 Se2 N4 C8 0.1(3) . . . . ?
N3 C7 C8 N4 0.2(6) . . . . ?
N3 C7 C8 C9 -178.4(4) . . . . ?
N3 C7 C12 C11 178.3(4) . . . . ?
N4 Se2 N3 Ag1 -175.2(2) . . . . ?
N4 Se2 N3 C7 0.0(3) . . . . ?
N4 C8 C9 C10 -178.4(4) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 C1 C6 C5 1.2(7) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C6 C1 C2 N2 179.1(4) . . . . ?
C6 C1 C2 C3 -1.0(7) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C7 C12 C11 -0.1(7) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
C10 C11 C12 C7 -0.2(7) . . . . ?
C12 C7 C8 N4 178.8(4) . . . . ?
C12 C7 C8 C9 0.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT430_6b                  
;
PROBLEM: 
Short Inter D...A Contact Se1 ..N4 . 2.82 Ang.
RESPONSE: This is a manifestation of strong chalcogen bonding of the 
Se...N type. N-atom is the electron pair donor, while Se-atom 
is the acceptor with an electrophilic region, caused by anisotropy.
;


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6a
_database_code_depnum_ccdc_archive 'CCDC 2485244'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2025-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Ag N4 O S2, B F4'
_chemical_formula_sum            'C12 H10 Ag B F4 N4 O S2'
_chemical_formula_weight         485.04
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.9919(4)
_cell_length_b                   11.3238(6)
_cell_length_c                   10.4854(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.456(4)
_cell_angle_gamma                90
_cell_volume                     796.17(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29220
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.02
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.3351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ₂-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11080
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.285
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.883
_reflns_Friedel_fraction_max     0.857
_reflns_number_gt                3965
_reflns_number_total             4042
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area LANA 1.77.1.0 (STOE, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 1708 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.206(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+0.4410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0548
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C9(H9), C6(H6), C10(H10), C5(H5), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.31379(3) 0.51526(2) 0.55447(2) 0.01936(7) Uani 1 1 d . . . . .
S1 S 0.29021(10) 0.50493(9) 0.23046(7) 0.01805(15) Uani 1 1 d . . . . .
S2 S 0.32036(11) 0.49175(5) 0.87037(8) 0.01727(17) Uani 1 1 d . . . . .
N4 N 0.3092(4) 0.3822(2) 0.9660(3) 0.0185(5) Uani 1 1 d . . . . .
O1 O 0.5184(4) 0.6826(3) 0.6981(3) 0.0355(6) Uani 1 1 d . . . . .
H1A H 0.611921 0.653074 0.763424 0.053 Uiso 1 1 d GR . . . .
H1B H 0.444284 0.721376 0.737667 0.053 Uiso 1 1 d GR . . . .
N2 N 0.2591(4) 0.6062(2) 0.1190(3) 0.0192(5) Uani 1 1 d . . . . .
N1 N 0.2907(4) 0.5861(2) 0.3595(3) 0.0175(5) Uani 1 1 d . . . . .
C7 C 0.2774(4) 0.3052(3) 0.7552(3) 0.0143(5) Uani 1 1 d . . . . .
N3 N 0.2983(4) 0.4214(2) 0.7316(3) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.2450(4) 0.7101(3) 0.1784(3) 0.0159(5) Uani 1 1 d . . . . .
C1 C 0.2639(4) 0.6997(3) 0.3172(3) 0.0165(5) Uani 1 1 d . . . . .
C8 C 0.2844(4) 0.2834(3) 0.8912(3) 0.0161(5) Uani 1 1 d . . . . .
C11 C 0.2270(4) 0.1001(3) 0.7081(3) 0.0208(6) Uani 1 1 d . . . . .
H11 H 0.206509 0.035524 0.647947 0.025 Uiso 1 1 calc R . . . .
C12 C 0.2485(4) 0.2112(3) 0.6622(3) 0.0180(5) Uani 1 1 d . . . . .
H12 H 0.244156 0.224643 0.572010 0.022 Uiso 1 1 calc R . . . .
C9 C 0.2621(5) 0.1671(3) 0.9339(3) 0.0206(6) Uani 1 1 d . . . . .
H9 H 0.266269 0.151481 1.023645 0.025 Uiso 1 1 calc R . . . .
C6 C 0.2522(5) 0.8004(3) 0.3952(3) 0.0209(6) Uani 1 1 d . . . . .
H6 H 0.267231 0.794337 0.487864 0.025 Uiso 1 1 calc R . . . .
C10 C 0.2345(5) 0.0784(3) 0.8437(3) 0.0209(6) Uani 1 1 d . . . . .
H10 H 0.219877 -0.000210 0.871311 0.025 Uiso 1 1 calc R . . . .
C5 C 0.2183(5) 0.9068(3) 0.3303(4) 0.0221(6) Uani 1 1 d . . . . .
H5 H 0.209288 0.975927 0.379673 0.026 Uiso 1 1 calc R . . . .
C4 C 0.1961(5) 0.9173(3) 0.1916(4) 0.0230(6) Uani 1 1 d . . . . .
H4 H 0.171842 0.993067 0.151269 0.028 Uiso 1 1 calc R . . . .
C3 C 0.2087(5) 0.8218(3) 0.1146(3) 0.0209(6) Uani 1 1 d . . . . .
H3 H 0.193680 0.829838 0.022075 0.025 Uiso 1 1 calc R . . . .
F2 F 0.0481(3) 0.65531(18) 0.6364(2) 0.0262(4) Uani 1 1 d . . . . .
F1 F 0.2250(3) 0.7914(2) 0.7847(3) 0.0358(5) Uani 1 1 d . . . . .
F3 F -0.0748(4) 0.7285(3) 0.7994(2) 0.0358(5) Uani 1 1 d . . . . .
F4 F -0.0569(4) 0.8458(2) 0.6271(2) 0.0412(6) Uani 1 1 d . . . . .
B1 B 0.0343(5) 0.7550(3) 0.7108(4) 0.0205(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.586(3) . ?
Ag1 N1 2.160(3) . ?
Ag1 N3 2.169(3) . ?
S1 N2 1.607(3) . ?
S1 N1 1.635(3) . ?
S2 N4 1.611(3) . ?
S2 N3 1.628(3) . ?
N4 C8 1.348(4) . ?
N2 C2 1.348(4) . ?
N1 C1 1.356(4) . ?
C7 N3 1.354(4) . ?
C7 C8 1.434(4) . ?
C7 C12 1.420(4) . ?
C2 C1 1.429(4) . ?
C2 C3 1.420(4) . ?
C1 C6 1.418(4) . ?
C8 C9 1.414(4) . ?
C11 C12 1.370(5) . ?
C11 C10 1.429(5) . ?
C9 C10 1.355(5) . ?
C6 C5 1.371(4) . ?
C5 C4 1.423(5) . ?
C4 C3 1.368(5) . ?
F2 B1 1.391(4) . ?
F1 B1 1.400(4) . ?
F3 B1 1.392(4) . ?
F4 B1 1.385(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 O1 99.21(10) . . ?
N1 Ag1 N3 169.83(10) . . ?
N3 Ag1 O1 90.80(10) . . ?
N2 S1 N1 99.70(16) . . ?
N4 S2 N3 99.81(14) . . ?
C8 N4 S2 107.3(2) . . ?
C2 N2 S1 107.4(2) . . ?
S1 N1 Ag1 123.82(15) . . ?
C1 N1 Ag1 128.9(2) . . ?
C1 N1 S1 107.2(2) . . ?
N3 C7 C8 112.0(3) . . ?
N3 C7 C12 127.2(3) . . ?
C12 C7 C8 120.8(3) . . ?
S2 N3 Ag1 120.72(14) . . ?
C7 N3 Ag1 131.8(2) . . ?
C7 N3 S2 107.4(2) . . ?
N2 C2 C1 113.6(3) . . ?
N2 C2 C3 125.9(3) . . ?
C3 C2 C1 120.4(3) . . ?
N1 C1 C2 112.0(3) . . ?
N1 C1 C6 126.8(3) . . ?
C6 C1 C2 121.1(3) . . ?
N4 C8 C7 113.4(3) . . ?
N4 C8 C9 126.6(3) . . ?
C9 C8 C7 120.0(3) . . ?
C12 C11 C10 122.1(3) . . ?
C11 C12 C7 117.1(3) . . ?
C10 C9 C8 118.4(3) . . ?
C5 C6 C1 116.8(3) . . ?
C9 C10 C11 121.6(3) . . ?
C6 C5 C4 122.3(3) . . ?
C3 C4 C5 122.0(3) . . ?
C4 C3 C2 117.3(3) . . ?
F2 B1 F1 110.1(3) . . ?
F2 B1 F3 109.7(3) . . ?
F3 B1 F1 108.1(3) . . ?
F4 B1 F2 109.8(3) . . ?
F4 B1 F1 109.1(3) . . ?
F4 B1 F3 110.0(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1B F1 0.87 1.91 2.758(4) 164.5 . yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_alpha
_database_code_depnum_ccdc_archive 'CCDC 2485238'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2025-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 Ag N5 O3 Se2'
_chemical_formula_sum            'C14 H12 Ag N5 O3 Se2'
_chemical_formula_weight         564.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3648(8)
_cell_length_b                   9.9357(11)
_cell_length_c                   11.3068(14)
_cell_angle_alpha                96.414(9)
_cell_angle_beta                 91.408(9)
_cell_angle_gamma                104.754(9)
_cell_volume                     793.87(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10399
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.435
_shelx_estimated_absorpt_T_min   0.147
_exptl_absorpt_coefficient_mu    5.881
_exptl_absorpt_correction_T_max  0.3673
_exptl_absorpt_correction_T_min  0.0869
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.159
_diffrn_reflns_theta_min         2.629
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3881
_reflns_number_total             4273
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.838
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+0.7653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.46230(3) 0.25053(2) 0.74703(2) 0.02045(8) Uani 1 1 d . . . . .
Se1 Se 0.13398(4) -0.06927(3) 0.73719(2) 0.01679(8) Uani 1 1 d . . . . .
Se2 Se 0.82056(4) 0.56189(3) 0.75883(2) 0.01710(8) Uani 1 1 d . . . . .
O1 O 0.0962(3) 0.1965(2) 0.6732(2) 0.0340(5) Uani 1 1 d . . . . .
O2 O 0.0628(4) 0.2490(3) 0.8607(2) 0.0437(6) Uani 1 1 d . . . . .
O3 O -0.1433(3) 0.2725(2) 0.7308(2) 0.0341(5) Uani 1 1 d . . . . .
N1 N 0.3744(3) 0.0305(2) 0.7745(2) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.1656(3) -0.2152(2) 0.8065(2) 0.0175(4) Uani 1 1 d . . . . .
N3 N 0.5783(3) 0.4672(2) 0.7182(2) 0.0177(4) Uani 1 1 d . . . . .
N4 N 0.7986(3) 0.7105(2) 0.69068(19) 0.0167(4) Uani 1 1 d . . . . .
N5 N 0.0044(3) 0.2406(2) 0.7557(2) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.4598(4) -0.0476(3) 0.8333(2) 0.0165(5) Uani 1 1 d . . . . .
C2 C 0.3417(4) -0.1837(3) 0.8513(2) 0.0160(5) Uani 1 1 d . . . . .
C3 C 0.4130(4) -0.2761(3) 0.9183(2) 0.0180(5) Uani 1 1 d . . . . .
C4 C 0.5982(4) -0.2316(3) 0.9581(2) 0.0192(5) Uani 1 1 d . . . . .
H4 H 0.650532 -0.291105 1.000866 0.023 Uiso 1 1 calc R . . . .
C5 C 0.7157(4) -0.0983(3) 0.9375(2) 0.0204(5) Uani 1 1 d . . . . .
H5 H 0.843651 -0.073466 0.966028 0.024 Uiso 1 1 calc R . . . .
C6 C 0.6516(4) -0.0055(3) 0.8786(2) 0.0187(5) Uani 1 1 d . . . . .
H6 H 0.731102 0.083484 0.868084 0.022 Uiso 1 1 calc R . . . .
C7 C 0.2831(4) -0.4106(3) 0.9452(3) 0.0234(5) Uani 1 1 d . . . . .
H7A H 0.179788 -0.390069 0.990685 0.035 Uiso 1 1 calc GR . . . .
H7B H 0.352662 -0.460245 0.992108 0.035 Uiso 1 1 calc GR . . . .
H7C H 0.232090 -0.469455 0.870399 0.035 Uiso 1 1 calc GR . . . .
C8 C 0.5001(4) 0.5486(3) 0.6587(2) 0.0167(5) Uani 1 1 d . . . . .
C9 C 0.6249(3) 0.6834(3) 0.6428(2) 0.0151(4) Uani 1 1 d . . . . .
C10 C 0.5615(4) 0.7795(3) 0.5750(2) 0.0166(5) Uani 1 1 d . . . . .
C11 C 0.3796(4) 0.7389(3) 0.5311(2) 0.0186(5) Uani 1 1 d . . . . .
H11 H 0.333489 0.799846 0.486270 0.022 Uiso 1 1 calc R . . . .
C12 C 0.2553(4) 0.6077(3) 0.5500(2) 0.0201(5) Uani 1 1 d . . . . .
H12 H 0.128642 0.586220 0.519240 0.024 Uiso 1 1 calc R . . . .
C13 C 0.3106(4) 0.5120(3) 0.6103(2) 0.0192(5) Uani 1 1 d . . . . .
H13 H 0.226303 0.424473 0.619799 0.023 Uiso 1 1 calc R . . . .
C14 C 0.6980(4) 0.9147(3) 0.5551(2) 0.0194(5) Uani 1 1 d . . . . .
H14A H 0.726295 0.977203 0.630346 0.029 Uiso 1 1 calc GR . . . .
H14B H 0.642518 0.959628 0.495921 0.029 Uiso 1 1 calc GR . . . .
H14C H 0.814234 0.895416 0.526084 0.029 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.176(2) . ?
Ag1 N3 2.169(2) . ?
Se1 N1 1.809(2) . ?
Se1 N2 1.785(2) . ?
Se2 N3 1.813(2) . ?
Se2 N4 1.781(2) . ?
O1 N5 1.269(3) . ?
O2 N5 1.240(3) . ?
O3 N5 1.242(3) . ?
N1 C1 1.335(3) . ?
N2 C2 1.328(3) . ?
N3 C8 1.334(3) . ?
N4 C9 1.327(3) . ?
C1 C2 1.448(3) . ?
C1 C6 1.431(4) . ?
C2 C3 1.440(3) . ?
C3 C4 1.370(4) . ?
C3 C7 1.499(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.433(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.451(3) . ?
C8 C13 1.427(4) . ?
C9 C10 1.446(3) . ?
C10 C11 1.360(4) . ?
C10 C14 1.502(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.431(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ag1 N1 174.25(8) . . ?
N2 Se1 N1 92.74(10) . . ?
N4 Se2 N3 92.77(10) . . ?
Se1 N1 Ag1 120.05(12) . . ?
C1 N1 Ag1 131.16(18) . . ?
C1 N1 Se1 107.94(17) . . ?
C2 N2 Se1 107.96(17) . . ?
Se2 N3 Ag1 123.06(12) . . ?
C8 N3 Ag1 128.71(17) . . ?
C8 N3 Se2 107.83(17) . . ?
C9 N4 Se2 108.13(17) . . ?
O2 N5 O1 119.0(3) . . ?
O2 N5 O3 121.0(3) . . ?
O3 N5 O1 120.0(3) . . ?
N1 C1 C2 114.8(2) . . ?
N1 C1 C6 125.1(2) . . ?
C6 C1 C2 120.1(2) . . ?
N2 C2 C1 116.6(2) . . ?
N2 C2 C3 122.7(2) . . ?
C3 C2 C1 120.7(2) . . ?
C2 C3 C7 119.7(2) . . ?
C4 C3 C2 116.8(2) . . ?
C4 C3 C7 123.5(2) . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.2(3) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.8(3) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 H6 121.3 . . ?
C5 C6 C1 117.4(2) . . ?
C5 C6 H6 121.3 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 114.8(2) . . ?
N3 C8 C13 125.4(2) . . ?
C13 C8 C9 119.8(2) . . ?
N4 C9 C8 116.5(2) . . ?
N4 C9 C10 122.8(2) . . ?
C10 C9 C8 120.7(2) . . ?
C9 C10 C14 119.1(2) . . ?
C11 C10 C9 116.8(2) . . ?
C11 C10 C14 124.1(2) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.3(2) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 122.9(2) . . ?
C13 C12 H12 118.5 . . ?
C8 C13 H13 121.3 . . ?
C12 C13 C8 117.4(2) . . ?
C12 C13 H13 121.3 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT430_2_alpha             
;
PROBLEM: 
Short Inter D...A Contact Se1 ..N4 . 2.85 Ang.
RESPONSE: This is a manifestation of strong chalcogen bonding of the 
Se...N type. N-atom is the electron pair donor, while Se-atom 
is the acceptor with an electrophilic region, caused by anisotropy.
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5a
_database_code_depnum_ccdc_archive 'CCDC 2485242'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2025-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Ag3 N9 O9 S3'
_chemical_formula_sum            'C30 H18 Ag3 N9 O9 S3'
_chemical_formula_weight         1068.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.7953(4)
_cell_length_b                   35.947(2)
_cell_length_c                   13.5656(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.474(5)
_cell_angle_gamma                90
_cell_volume                     3247.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17690
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.6982
_exptl_absorpt_correction_T_min  0.3879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 1 0.0650
3 5 1 0.1190
0 5 -3 0.1610
-1 -4 1 0.0880
-1 -6 2 0.1270
0 -4 -1 0.0580
-1 4 -3 0.1800

_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          0.020
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52427
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.218
_diffrn_reflns_theta_min         1.633
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
 730 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7720
_reflns_number_total             8793
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.29.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+9.8578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.33579(4) 0.24739(2) 0.22557(2) 0.02850(7) Uani 1 1 d . . . . .
S1 S 0.34887(12) 0.26051(2) -0.02436(5) 0.02198(14) Uani 1 1 d . . . . .
O1 O 0.5959(4) 0.20208(7) 0.3268(2) 0.0364(6) Uani 1 1 d . . . . .
O2 O 0.3005(4) 0.17826(8) 0.3187(2) 0.0358(6) Uani 1 1 d . . . . .
O3 O 0.5654(6) 0.14329(8) 0.3582(2) 0.0505(8) Uani 1 1 d . . . . .
N1 N 0.3418(4) 0.23137(7) 0.06535(19) 0.0211(5) Uani 1 1 d . . . . .
N2 N 0.2926(4) 0.23294(8) -0.12045(19) 0.0230(5) Uani 1 1 d . . . . .
N7 N 0.4872(5) 0.17403(8) 0.3354(2) 0.0292(6) Uani 1 1 d . . . . .
C1 C 0.2916(4) 0.19742(8) 0.0225(2) 0.0195(5) Uani 1 1 d . . . . .
C2 C 0.2700(4) 0.16413(8) 0.0735(2) 0.0200(5) Uani 1 1 d . . . . .
H2 H 0.289932 0.163525 0.144800 0.024 Uiso 1 1 calc R . . . .
C3 C 0.2187(4) 0.13209(8) 0.0169(2) 0.0206(5) Uani 1 1 d . . . . .
C4 C 0.1972(5) 0.09718(9) 0.0645(3) 0.0251(6) Uani 1 1 d . . . . .
H4 H 0.216912 0.096198 0.135799 0.030 Uiso 1 1 calc R . . . .
C5 C 0.1492(5) 0.06527(9) 0.0104(3) 0.0281(6) Uani 1 1 d . . . . .
H5 H 0.134599 0.042533 0.043939 0.034 Uiso 1 1 calc R . . . .
C6 C 0.1209(5) 0.06622(10) -0.0971(3) 0.0292(7) Uani 1 1 d . . . . .
H6 H 0.090532 0.043914 -0.134646 0.035 Uiso 1 1 calc R . . . .
C7 C 0.1372(5) 0.09880(9) -0.1460(2) 0.0260(6) Uani 1 1 d . . . . .
H7 H 0.115060 0.098885 -0.217354 0.031 Uiso 1 1 calc R . . . .
C8 C 0.1869(4) 0.13299(9) -0.0924(2) 0.0217(5) Uani 1 1 d . . . . .
C9 C 0.2066(4) 0.16639(9) -0.1429(2) 0.0219(6) Uani 1 1 d . . . . .
H9 H 0.183306 0.167281 -0.214306 0.026 Uiso 1 1 calc R . . . .
C10 C 0.2616(4) 0.19831(8) -0.0853(2) 0.0207(5) Uani 1 1 d . . . . .
Ag2 Ag 0.65274(4) 0.40955(2) 0.28664(2) 0.02611(7) Uani 1 1 d . . . . .
Ag3 Ag 0.70217(4) 0.42052(2) 0.79198(2) 0.02668(7) Uani 1 1 d . . . . .
S2 S 0.66101(11) 0.42911(2) 0.53701(5) 0.02060(14) Uani 1 1 d . . . . .
S3 S 0.70655(12) 0.39819(2) 1.03694(5) 0.02237(14) Uani 1 1 d . . . . .
O4 O 0.3547(7) 0.31223(9) 0.1388(2) 0.0624(11) Uani 1 1 d . . . . .
O5 O 0.6548(6) 0.33591(12) 0.2000(3) 0.0667(11) Uani 1 1 d . . . . .
O6 O 0.3907(4) 0.36966(7) 0.1826(2) 0.0364(6) Uani 1 1 d . . . . .
O7 O 0.4153(4) 0.46233(7) 0.25975(18) 0.0320(5) Uani 1 1 d . . . . .
O8 O 0.6347(5) 0.48647(9) 0.3803(2) 0.0441(7) Uani 1 1 d . . . . .
O9 O 0.3664(7) 0.51776(8) 0.3101(2) 0.0589(10) Uani 1 1 d . . . . .
N3 N 0.6773(4) 0.39818(7) 0.45270(19) 0.0210(5) Uani 1 1 d . . . . .
N4 N 0.7155(4) 0.40329(7) 0.63702(19) 0.0210(5) Uani 1 1 d . . . . .
N5 N 0.6988(4) 0.42998(7) 0.95131(19) 0.0207(5) Uani 1 1 d . . . . .
N6 N 0.7564(4) 0.42370(7) 1.1365(2) 0.0231(5) Uani 1 1 d . . . . .
N8 N 0.4681(6) 0.33833(9) 0.1739(2) 0.0348(7) Uani 1 1 d . . . . .
N9 N 0.4748(5) 0.48940(8) 0.3175(2) 0.0318(6) Uani 1 1 d . . . . .
C11 C 0.7271(4) 0.36510(8) 0.4998(2) 0.0192(5) Uani 1 1 d . . . . .
C12 C 0.7518(4) 0.33095(9) 0.4538(2) 0.0206(5) Uani 1 1 d . . . . .
H12 H 0.733968 0.328975 0.382783 0.025 Uiso 1 1 calc R . . . .
C13 C 0.8033(4) 0.29990(8) 0.5154(2) 0.0214(5) Uani 1 1 d . . . . .
C14 C 0.8254(5) 0.26388(9) 0.4730(3) 0.0258(6) Uani 1 1 d . . . . .
H14 H 0.806264 0.261283 0.402083 0.031 Uiso 1 1 calc R . . . .
C15 C 0.8733(5) 0.23330(9) 0.5327(3) 0.0307(7) Uani 1 1 d . . . . .
H15 H 0.886586 0.209730 0.503004 0.037 Uiso 1 1 calc R . . . .
C16 C 0.9033(5) 0.23666(9) 0.6394(3) 0.0295(7) Uani 1 1 d . . . . .
H16 H 0.935684 0.215177 0.680172 0.035 Uiso 1 1 calc R . . . .
C17 C 0.8864(5) 0.27026(9) 0.6838(3) 0.0261(6) Uani 1 1 d . . . . .
H17 H 0.909544 0.271918 0.755100 0.031 Uiso 1 1 calc R . . . .
C18 C 0.8342(4) 0.30306(8) 0.6243(2) 0.0213(5) Uani 1 1 d . . . . .
C19 C 0.8080(4) 0.33718(8) 0.6697(2) 0.0208(5) Uani 1 1 d . . . . .
H19 H 0.827203 0.339334 0.740809 0.025 Uiso 1 1 calc R . . . .
C20 C 0.7525(4) 0.36815(8) 0.6072(2) 0.0197(5) Uani 1 1 d . . . . .
C21 C 0.7361(4) 0.46332(8) 0.9991(2) 0.0198(5) Uani 1 1 d . . . . .
C22 C 0.7710(4) 0.45966(9) 1.1067(2) 0.0215(5) Uani 1 1 d . . . . .
C23 C 0.8134(5) 0.49077(9) 1.1695(2) 0.0223(6) Uani 1 1 d . . . . .
H23 H 0.839142 0.488218 1.240646 0.027 Uiso 1 1 calc R . . . .
C24 C 0.8167(5) 0.52554(9) 1.1246(2) 0.0225(6) Uani 1 1 d . . . . .
C25 C 0.8580(5) 0.55832(9) 1.1856(2) 0.0259(6) Uani 1 1 d . . . . .
H25 H 0.887978 0.556079 1.256783 0.031 Uiso 1 1 calc R . . . .
C26 C 0.8546(5) 0.59273(9) 1.1425(3) 0.0282(6) Uani 1 1 d . . . . .
H26 H 0.879031 0.614172 1.184041 0.034 Uiso 1 1 calc R . . . .
C27 C 0.8150(5) 0.59684(9) 1.0358(3) 0.0276(6) Uani 1 1 d . . . . .
H27 H 0.813313 0.620944 1.006912 0.033 Uiso 1 1 calc R . . . .
C28 C 0.7794(5) 0.56621(9) 0.9747(2) 0.0235(6) Uani 1 1 d . . . . .
H28 H 0.754785 0.569367 0.903758 0.028 Uiso 1 1 calc R . . . .
C29 C 0.7786(4) 0.52939(8) 1.0160(2) 0.0211(5) Uani 1 1 d . . . . .
C30 C 0.7395(4) 0.49827(8) 0.9536(2) 0.0201(5) Uani 1 1 d . . . . .
H30 H 0.716010 0.500702 0.882479 0.024 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.588(3) . ?
Ag1 N1 2.257(3) . ?
Ag1 N2 2.279(3) 4_566 ?
S1 N1 1.614(3) . ?
S1 N2 1.621(3) . ?
O1 N7 1.269(4) . ?
O2 N7 1.253(4) . ?
O3 N7 1.239(4) . ?
N1 C1 1.365(4) . ?
N2 C10 1.364(4) . ?
C1 C2 1.404(4) . ?
C1 C10 1.437(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 C4 1.432(4) . ?
C3 C8 1.456(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.434(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.361(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.433(4) . ?
C8 C9 1.402(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(4) . ?
Ag2 O6 2.494(3) . ?
Ag2 O7 2.470(3) . ?
Ag2 N3 2.263(3) . ?
Ag2 N6 2.340(3) 1_554 ?
Ag3 N4 2.211(3) . ?
Ag3 N5 2.193(2) . ?
S2 N3 1.615(3) . ?
S2 N4 1.625(3) . ?
S3 N5 1.623(3) . ?
S3 N6 1.611(3) . ?
O4 N8 1.247(5) . ?
O5 N8 1.251(5) . ?
O6 N8 1.258(4) . ?
O7 N9 1.264(4) . ?
O8 N9 1.244(4) . ?
O9 N9 1.250(4) . ?
N3 C11 1.360(4) . ?
N4 C20 1.365(4) . ?
N5 C21 1.362(4) . ?
N6 C22 1.364(4) . ?
C11 C12 1.402(4) . ?
C11 C20 1.438(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C13 C14 1.437(4) . ?
C13 C18 1.455(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.426(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.433(4) . ?
C18 C19 1.400(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.405(4) . ?
C21 C22 1.437(4) . ?
C21 C30 1.402(4) . ?
C22 C23 1.401(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(4) . ?
C24 C25 1.435(4) . ?
C24 C29 1.451(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.426(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.438(4) . ?
C29 C30 1.396(4) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 O1 102.06(9) . . ?
N1 Ag1 N2 172.89(9) . 4_566 ?
N2 Ag1 O1 84.72(9) 4_566 . ?
N1 S1 N2 99.89(14) . . ?
N7 O1 Ag1 101.5(2) . . ?
S1 N1 Ag1 124.72(14) . . ?
C1 N1 Ag1 125.9(2) . . ?
C1 N1 S1 107.6(2) . . ?
S1 N2 Ag1 119.63(14) . 4_565 ?
C10 N2 Ag1 131.3(2) . 4_565 ?
C10 N2 S1 107.8(2) . . ?
O2 N7 O1 118.3(3) . . ?
O3 N7 O1 120.2(3) . . ?
O3 N7 O2 121.5(3) . . ?
N1 C1 C2 126.4(3) . . ?
N1 C1 C10 112.7(3) . . ?
C2 C1 C10 120.9(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 C8 121.0(3) . . ?
C4 C3 C8 118.1(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.7(3) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C3 118.0(3) . . ?
C9 C8 C3 120.5(3) . . ?
C9 C8 C7 121.5(3) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C1 112.1(3) . . ?
N2 C10 C9 126.7(3) . . ?
C9 C10 C1 121.3(3) . . ?
O7 Ag2 O6 89.21(9) . . ?
N3 Ag2 O6 111.25(9) . . ?
N3 Ag2 O7 101.67(9) . . ?
N3 Ag2 N6 158.54(9) . 1_554 ?
N6 Ag2 O6 86.39(9) 1_554 . ?
N6 Ag2 O7 90.31(9) 1_554 . ?
N5 Ag3 N4 172.45(10) . . ?
N3 S2 N4 99.31(14) . . ?
N6 S3 N5 99.81(14) . . ?
N8 O6 Ag2 107.6(2) . . ?
N9 O7 Ag2 112.4(2) . . ?
S2 N3 Ag2 125.38(14) . . ?
C11 N3 Ag2 125.9(2) . . ?
C11 N3 S2 108.4(2) . . ?
S2 N4 Ag3 126.04(14) . . ?
C20 N4 Ag3 125.8(2) . . ?
C20 N4 S2 107.8(2) . . ?
S3 N5 Ag3 126.24(14) . . ?
C21 N5 Ag3 124.6(2) . . ?
C21 N5 S3 107.6(2) . . ?
S3 N6 Ag2 123.79(14) . 1_556 ?
C22 N6 Ag2 121.1(2) . 1_556 ?
C22 N6 S3 107.9(2) . . ?
O4 N8 O5 124.8(4) . . ?
O4 N8 O6 118.1(4) . . ?
O5 N8 O6 117.1(4) . . ?
O8 N9 O7 119.2(3) . . ?
O8 N9 O9 123.0(3) . . ?
O9 N9 O7 117.8(3) . . ?
N3 C11 C12 126.7(3) . . ?
N3 C11 C20 112.2(3) . . ?
C12 C11 C20 121.1(3) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 C18 120.9(3) . . ?
C14 C13 C18 118.1(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 118.5(3) . . ?
C19 C18 C13 120.7(3) . . ?
C19 C18 C17 120.8(3) . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.1(3) . . ?
C20 C19 H19 120.9 . . ?
N4 C20 C11 112.3(3) . . ?
N4 C20 C19 126.7(3) . . ?
C19 C20 C11 121.0(3) . . ?
N5 C21 C22 112.4(3) . . ?
N5 C21 C30 126.6(3) . . ?
C30 C21 C22 121.0(3) . . ?
N6 C22 C21 112.4(3) . . ?
N6 C22 C23 126.5(3) . . ?
C23 C22 C21 121.2(3) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.0(3) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 C29 121.0(3) . . ?
C25 C24 C29 118.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C24 118.0(3) . . ?
C30 C29 C24 120.9(3) . . ?
C30 C29 C28 121.1(3) . . ?
C21 C30 H30 121.0 . . ?
C29 C30 C21 118.0(3) . . ?
C29 C30 H30 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O1 N7 O2 -16.4(3) . . . . ?
Ag1 O1 N7 O3 162.4(3) . . . . ?
Ag1 N1 C1 C2 -15.0(4) . . . . ?
Ag1 N1 C1 C10 165.28(19) . . . . ?
Ag1 N2 C10 C1 165.6(2) 4_565 . . . ?
Ag1 N2 C10 C9 -14.6(5) 4_565 . . . ?
S1 N1 C1 C2 179.6(2) . . . . ?
S1 N1 C1 C10 -0.1(3) . . . . ?
S1 N2 C10 C1 -1.0(3) . . . . ?
S1 N2 C10 C9 178.8(3) . . . . ?
N1 S1 N2 Ag1 -167.59(15) . . . 4_565 ?
N1 S1 N2 C10 0.9(2) . . . . ?
N1 C1 C2 C3 -179.7(3) . . . . ?
N1 C1 C10 N2 0.7(4) . . . . ?
N1 C1 C10 C9 -179.1(3) . . . . ?
N2 S1 N1 Ag1 -166.04(16) . . . . ?
N2 S1 N1 C1 -0.5(2) . . . . ?
C1 C2 C3 C4 179.1(3) . . . . ?
C1 C2 C3 C8 -0.4(4) . . . . ?
C2 C1 C10 N2 -179.0(3) . . . . ?
C2 C1 C10 C9 1.2(4) . . . . ?
C2 C3 C4 C5 -179.2(3) . . . . ?
C2 C3 C8 C7 179.1(3) . . . . ?
C2 C3 C8 C9 -0.3(4) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C3 C8 C9 C10 1.4(4) . . . . ?
C4 C3 C8 C7 -0.4(4) . . . . ?
C4 C3 C8 C9 -179.8(3) . . . . ?
C4 C5 C6 C7 -1.4(5) . . . . ?
C5 C6 C7 C8 1.3(5) . . . . ?
C6 C7 C8 C3 -0.4(5) . . . . ?
C6 C7 C8 C9 179.0(3) . . . . ?
C7 C8 C9 C10 -178.0(3) . . . . ?
C8 C3 C4 C5 0.3(5) . . . . ?
C8 C9 C10 N2 178.4(3) . . . . ?
C8 C9 C10 C1 -1.8(4) . . . . ?
C10 C1 C2 C3 -0.1(4) . . . . ?
Ag2 O6 N8 O4 168.4(2) . . . . ?
Ag2 O6 N8 O5 -12.7(4) . . . . ?
Ag2 O7 N9 O8 -1.9(4) . . . . ?
Ag2 O7 N9 O9 179.7(3) . . . . ?
Ag2 N3 C11 C12 -7.3(4) . . . . ?
Ag2 N3 C11 C20 173.19(19) . . . . ?
Ag2 N6 C22 C21 -150.6(2) 1_556 . . . ?
Ag2 N6 C22 C23 29.0(4) 1_556 . . . ?
Ag3 N4 C20 C11 172.92(19) . . . . ?
Ag3 N4 C20 C19 -6.7(4) . . . . ?
Ag3 N5 C21 C22 -166.1(2) . . . . ?
Ag3 N5 C21 C30 14.8(4) . . . . ?
S2 N3 C11 C12 178.5(3) . . . . ?
S2 N3 C11 C20 -1.0(3) . . . . ?
S2 N4 C20 C11 -1.4(3) . . . . ?
S2 N4 C20 C19 179.0(3) . . . . ?
S3 N5 C21 C22 0.5(3) . . . . ?
S3 N5 C21 C30 -178.6(3) . . . . ?
S3 N6 C22 C21 0.6(3) . . . . ?
S3 N6 C22 C23 -179.7(3) . . . . ?
N3 S2 N4 Ag3 -173.57(16) . . . . ?
N3 S2 N4 C20 0.8(2) . . . . ?
N3 C11 C12 C13 -179.9(3) . . . . ?
N3 C11 C20 N4 1.6(4) . . . . ?
N3 C11 C20 C19 -178.8(3) . . . . ?
N4 S2 N3 Ag2 -174.07(16) . . . . ?
N4 S2 N3 C11 0.1(2) . . . . ?
N5 S3 N6 Ag2 149.97(16) . . . 1_556 ?
N5 S3 N6 C22 -0.3(2) . . . . ?
N5 C21 C22 N6 -0.8(4) . . . . ?
N5 C21 C22 C23 179.6(3) . . . . ?
N5 C21 C30 C29 179.3(3) . . . . ?
N6 S3 N5 Ag3 166.20(17) . . . . ?
N6 S3 N5 C21 -0.1(2) . . . . ?
N6 C22 C23 C24 -178.3(3) . . . . ?
C11 C12 C13 C14 178.3(3) . . . . ?
C11 C12 C13 C18 -1.1(4) . . . . ?
C12 C11 C20 N4 -177.9(3) . . . . ?
C12 C11 C20 C19 1.7(4) . . . . ?
C12 C13 C14 C15 -179.2(3) . . . . ?
C12 C13 C18 C17 179.9(3) . . . . ?
C12 C13 C18 C19 1.6(4) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C13 C18 C19 C20 -0.4(4) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
C14 C13 C18 C19 -177.8(3) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C16 C17 C18 C13 -1.2(5) . . . . ?
C16 C17 C18 C19 177.1(3) . . . . ?
C17 C18 C19 C20 -178.6(3) . . . . ?
C18 C13 C14 C15 0.2(4) . . . . ?
C18 C19 C20 N4 178.3(3) . . . . ?
C18 C19 C20 C11 -1.2(4) . . . . ?
C20 C11 C12 C13 -0.5(4) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C21 C30 C29 0.2(4) . . . . ?
C22 C23 C24 C25 179.6(3) . . . . ?
C22 C23 C24 C29 -0.4(4) . . . . ?
C23 C24 C25 C26 -177.7(3) . . . . ?
C23 C24 C29 C28 178.5(3) . . . . ?
C23 C24 C29 C30 -0.6(5) . . . . ?
C24 C25 C26 C27 -1.6(5) . . . . ?
C24 C29 C30 C21 0.7(4) . . . . ?
C25 C24 C29 C28 -1.5(4) . . . . ?
C25 C24 C29 C30 179.4(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C27 C28 C29 C24 0.0(4) . . . . ?
C27 C28 C29 C30 179.1(3) . . . . ?
C28 C29 C30 C21 -178.4(3) . . . . ?
C29 C24 C25 C26 2.3(5) . . . . ?
C30 C21 C22 N6 178.4(3) . . . . ?
C30 C21 C22 C23 -1.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2485241'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2021-02-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H8 Ag N2 Se, N O3, H2 O'
_chemical_formula_sum            'C8 H10 Ag N3 O4 Se'
_chemical_formula_weight         399.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.3558(5)
_cell_length_b                   7.1039(3)
_cell_length_c                   23.5974(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2238.88(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    38680
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.171
_exptl_absorpt_coefficient_mu    5.059
_exptl_absorpt_correction_T_max  0.9129
_exptl_absorpt_correction_T_min  0.4613
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1862
_reflns_number_total             2199
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.386
_refine_diff_density_min         -3.730
_refine_diff_density_rms         0.357
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2199
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1350P)²+14.3992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O4-H4A = O4-H4B
 0.87 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.49582(4) 0.44542(10) 0.72968(3) 0.0230(3) Uani 1 1 d . . . . .
C1 C 0.7095(6) 0.5148(11) 0.6746(3) 0.0191(16) Uani 1 1 d . . . . .
N1 N 0.6559(5) 0.4569(10) 0.7191(3) 0.0192(14) Uani 1 1 d . . . . .
Se1 Se 0.73816(6) 0.39056(12) 0.77598(3) 0.0172(3) Uani 1 1 d . . . . .
O1 O 0.4309(4) 0.7490(8) 0.6689(3) 0.0259(13) Uani 1 1 d . . . . .
O2 O 0.4063(6) 0.6252(9) 0.5860(3) 0.0401(18) Uani 1 1 d . . . . .
C2 C 0.8177(6) 0.5052(11) 0.6833(3) 0.0179(16) Uani 1 1 d . . . . .
N2 N 0.8447(5) 0.4435(10) 0.7336(3) 0.0180(14) Uani 1 1 d . . . . .
O3 O 0.3724(5) 0.9196(8) 0.6002(3) 0.0288(14) Uani 1 1 d . . . . .
C3 C 0.8795(6) 0.5604(11) 0.6382(4) 0.0207(17) Uani 1 1 d . . . . .
H3 H 0.950016 0.555267 0.643122 0.025 Uiso 1 1 calc R . . . .
N3 N 0.4033(5) 0.7653(10) 0.6178(3) 0.0231(15) Uani 1 1 d . . . . .
C4 C 0.8424(6) 0.6207(11) 0.5879(4) 0.0200(16) Uani 1 1 d . . . . .
C5 C 0.7333(6) 0.6263(11) 0.5796(4) 0.0183(16) Uani 1 1 d . . . . .
C6 C 0.6706(6) 0.5749(11) 0.6222(4) 0.0210(17) Uani 1 1 d . . . . .
H6 H 0.600156 0.579525 0.616636 0.025 Uiso 1 1 calc R . . . .
C7 C 0.9115(6) 0.6787(12) 0.5411(4) 0.0248(18) Uani 1 1 d . . . . .
H7A H 0.905914 0.814714 0.534991 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.893354 0.611993 0.506280 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.980600 0.647341 0.551532 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.6925(6) 0.6892(13) 0.5232(4) 0.0254(17) Uani 1 1 d . . . . .
H8A H 0.719896 0.813309 0.513718 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.619365 0.696871 0.525253 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.711789 0.598435 0.493872 0.038 Uiso 1 1 calc GR . . . .
O4 O 0.3864(5) 0.2913(10) 0.6502(3) 0.0268(13) Uani 1 1 d D . . . .
H4A H 0.396(9) 0.366(13) 0.622(3) 0.040 Uiso 1 1 d DR . . . .
H4B H 0.376(8) 0.203(11) 0.626(4) 0.040 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.154(7) . ?
Ag1 N2 2.197(7) 6_557 ?
C1 N1 1.335(10) . ?
C1 C2 1.462(11) . ?
C1 C6 1.407(12) . ?
N1 Se1 1.798(7) . ?
Se1 N2 1.780(7) . ?
O1 N3 1.265(9) . ?
O2 N3 1.248(10) . ?
C2 N2 1.314(10) . ?
C2 C3 1.403(11) . ?
O3 N3 1.243(9) . ?
C3 C4 1.355(12) . ?
C4 C5 1.471(10) . ?
C4 C7 1.497(12) . ?
C5 C6 1.360(11) . ?
C5 C8 1.506(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 163.3(3) . 6_557 ?
N1 C1 C2 113.9(7) . . ?
N1 C1 C6 125.9(7) . . ?
C6 C1 C2 120.2(7) . . ?
C1 N1 Ag1 129.4(6) . . ?
C1 N1 Se1 109.9(6) . . ?
Se1 N1 Ag1 120.6(4) . . ?
N2 Se1 N1 90.8(3) . . ?
N2 C2 C1 114.5(7) . . ?
N2 C2 C3 128.1(7) . . ?
C3 C2 C1 117.5(7) . . ?
Se1 N2 Ag1 120.9(3) . 6_657 ?
C2 N2 Ag1 127.3(6) . 6_657 ?
C2 N2 Se1 111.0(5) . . ?
C4 C3 C2 122.6(8) . . ?
O2 N3 O1 119.4(7) . . ?
O3 N3 O1 119.8(7) . . ?
O3 N3 O2 120.8(7) . . ?
C3 C4 C5 119.2(8) . . ?
C3 C4 C7 120.5(7) . . ?
C5 C4 C7 120.3(7) . . ?
C4 C5 C8 119.0(7) . . ?
C6 C5 C4 120.3(8) . . ?
C6 C5 C8 120.7(7) . . ?
C5 C6 C1 120.3(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4A O2 0.86(2) 2.03(6) 2.827(10) 153(11) . yes

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT430_4                   
;
PROBLEM: Short Inter D...A Contact  Se1      ..O1       .       2.79 Ang.  
RESPONSE: This is a manifestation of strong chalcogen bonding of the 
Se...O type. O-atom is the electron pair donor, while Se-atom 
is the acceptor with an electrophilic region, caused by anisotropy.
;
_vrf_PLAT971_4                   
;
PROBLEM: Check Calcd Resid. Dens.  1.05A   From Ag1             3.75 eA-3  
RESPONSE: This is an artifact due to improper Fourier series approximation of 
actual electron density. It is accompanied by almost equal electron density
hole in proximity of the Ag or Se atom.
;
_vrf_PLAT972_4                   
;
PROBLEM: Check Calcd Resid. Dens.  0.88A   From Ag1            -3.81 eA-3  
RESPONSE: This is an artifact due to improper Fourier series approximation of 
actual electron density. It is accompanied by almost equal electron density
peak in proximity of the Ag or Se atom.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2485240'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 Ag N5 O3 Se2'
_chemical_formula_sum            'C16 H16 Ag N5 O3 Se2'
_chemical_formula_weight         592.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.0765(18)
_cell_length_b                   14.922(3)
_cell_length_c                   17.437(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.577(18)
_cell_angle_gamma                90
_cell_volume                     1820.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5134
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      53.5
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.317
_exptl_absorpt_coefficient_mu    5.134
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.3230
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3567
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.040
_diffrn_reflns_theta_min         2.362
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3071
_reflns_number_total             3567
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.729
_refine_diff_density_min         -3.278
_refine_diff_density_rms         0.478
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.1253
_refine_ls_restrained_S_all      1.265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+211.6686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3444
_refine_ls_wR_factor_ref         0.3516
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.643(8)
 0.357(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C11(H11), C12(H12)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.7460(3) 0.59841(14) 0.49625(11) 0.0254(5) Uani 1 1 d . . . . .
Se1 Se 0.5591(4) 0.70405(19) 0.65125(15) 0.0260(6) Uani 1 1 d . . . . .
O1 O 1.390(3) 0.584(2) 0.5249(12) 0.050(7) Uani 1 1 d . . . . .
O2 O 1.167(6) 0.6873(16) 0.4942(15) 0.084(12) Uani 1 1 d . . . . .
O3 O 1.119(3) 0.5525(18) 0.4570(14) 0.050(6) Uani 1 1 d . . . . .
N1 N 0.758(3) 0.6481(16) 0.6179(12) 0.025(5) Uani 1 1 d . . . . .
N2 N 0.679(3) 0.7101(16) 0.7491(12) 0.028(5) Uani 1 1 d . . . . .
N5 N 1.226(5) 0.6143(19) 0.4915(17) 0.053(9) Uani 1 1 d . . . . .
C1 C 0.900(4) 0.6383(17) 0.6774(14) 0.021(5) Uani 1 1 d . . . . .
C2 C 0.851(4) 0.6704(19) 0.7507(14) 0.026(6) Uani 1 1 d . . . . .
C3 C 0.981(4) 0.6581(17) 0.8219(14) 0.021(5) Uani 1 1 d . . . . .
C4 C 1.154(4) 0.6156(17) 0.8161(15) 0.023(5) Uiso 1 1 d . . . . .
C5 C 1.196(4) 0.5863(19) 0.7436(16) 0.029(6) Uani 1 1 d . . . . .
H5 H 1.317319 0.559417 0.741713 0.034 Uiso 1 1 calc R . . . .
C6 C 1.074(4) 0.5945(17) 0.6775(15) 0.026(6) Uani 1 1 d . . . . .
H6 H 1.106622 0.570555 0.630610 0.031 Uiso 1 1 calc R . . . .
C7 C 1.299(5) 0.599(2) 0.8870(16) 0.039(7) Uani 1 1 d . . . . .
H7A H 1.285892 0.644118 0.926414 0.058 Uiso 1 1 calc GR . . . .
H7B H 1.428018 0.601650 0.872972 0.058 Uiso 1 1 calc GR . . . .
H7C H 1.278115 0.539032 0.907867 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.918(5) 0.692(2) 0.8971(16) 0.035(7) Uani 1 1 d . . . . .
H8A H 1.012024 0.735338 0.921929 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.910087 0.641286 0.932256 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.793041 0.720786 0.885312 0.053 Uiso 1 1 calc GR . . . .
Se2 Se 1.4300(4) 0.82018(19) 0.83380(15) 0.0256(6) Uani 1 1 d . . . . .
N3 N 1.305(4) 0.8196(16) 0.7356(13) 0.031(5) Uani 1 1 d . . . . .
N4 N 1.232(3) 0.8737(15) 0.8708(12) 0.025(5) Uani 1 1 d . . . . .
C9 C 1.141(4) 0.8608(18) 0.7367(14) 0.022(5) Uani 1 1 d . . . . .
C10 C 1.099(4) 0.8889(16) 0.8119(15) 0.022(5) Uani 1 1 d . . . . .
C11 C 0.924(4) 0.9316(18) 0.8165(17) 0.030(6) Uani 1 1 d . . . . .
H11 H 0.896741 0.951989 0.865267 0.036 Uiso 1 1 calc R . . . .
C12 C 0.796(4) 0.9440(19) 0.7520(16) 0.028(6) Uani 1 1 d . . . . .
H12 H 0.676246 0.970306 0.756957 0.033 Uiso 1 1 calc R . . . .
C13 C 0.834(4) 0.9184(16) 0.6747(14) 0.020(5) Uiso 1 1 d . . . . .
C14 C 1.007(5) 0.876(2) 0.6654(18) 0.043(8) Uani 1 1 d . . . . .
C15 C 1.063(4) 0.8473(19) 0.5915(15) 0.030(6) Uani 1 1 d . . . . .
H15A H 1.049407 0.782187 0.586040 0.045 Uiso 1 1 calc GR . . . .
H15B H 1.196952 0.863966 0.590491 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.981626 0.876910 0.548580 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.689(4) 0.939(2) 0.6032(17) 0.035(7) Uani 1 1 d . . . . .
H16A H 0.563732 0.950905 0.618960 0.053 Uiso 1 1 calc GR . . . .
H16B H 0.678965 0.888165 0.567606 0.053 Uiso 1 1 calc GR . . . .
H16C H 0.730229 0.992418 0.577105 0.053 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O3 2.53(2) 3_766 ?
Ag1 N1 2.24(2) . ?
Ag1 N4 2.22(2) 4_575 ?
Se1 N1 1.81(2) . ?
Se1 N2 1.79(2) . ?
O1 N5 1.30(4) . ?
O2 N5 1.17(4) . ?
O3 N5 1.28(4) . ?
N1 C1 1.34(3) . ?
N2 C2 1.35(4) . ?
C1 C2 1.46(3) . ?
C1 C6 1.40(4) . ?
C2 C3 1.44(3) . ?
C3 C4 1.39(4) . ?
C3 C8 1.53(4) . ?
C4 C5 1.41(4) . ?
C4 C7 1.51(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.34(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Se2 N3 1.81(2) . ?
Se2 N4 1.81(2) . ?
N3 C9 1.31(4) . ?
N4 C10 1.31(3) . ?
C9 C10 1.45(3) . ?
C9 C14 1.47(4) . ?
C10 C11 1.40(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.35(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.46(3) . ?
C13 C14 1.41(4) . ?
C13 C16 1.53(4) . ?
C14 C15 1.47(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 O3 91.7(9) . 3_766 ?
N4 Ag1 O3 116.4(8) 4_575 3_766 ?
N4 Ag1 N1 149.8(8) 4_575 . ?
N2 Se1 N1 92.7(10) . . ?
N5 O3 Ag1 108.8(18) . 3_766 ?
Se1 N1 Ag1 122.5(12) . . ?
C1 N1 Ag1 128.1(17) . . ?
C1 N1 Se1 109.3(16) . . ?
C2 N2 Se1 107.2(16) . . ?
O2 N5 O1 127(4) . . ?
O2 N5 O3 120(4) . . ?
O3 N5 O1 113(3) . . ?
N1 C1 C2 113(2) . . ?
N1 C1 C6 128(2) . . ?
C6 C1 C2 119(2) . . ?
N2 C2 C1 117(2) . . ?
N2 C2 C3 122(2) . . ?
C3 C2 C1 120(2) . . ?
C2 C3 C8 118(2) . . ?
C4 C3 C2 117(2) . . ?
C4 C3 C8 126(2) . . ?
C3 C4 C5 121(2) . . ?
C3 C4 C7 121(2) . . ?
C5 C4 C7 118(2) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123(3) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120(2) . . ?
C5 C6 H6 120.0 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 Se2 N4 92.5(10) . . ?
C9 N3 Se2 107.0(17) . . ?
Se2 N4 Ag1 120.7(11) . 4_676 ?
C10 N4 Ag1 131.7(18) . 4_676 ?
C10 N4 Se2 107.6(17) . . ?
N3 C9 C10 117(2) . . ?
N3 C9 C14 121(2) . . ?
C10 C9 C14 122(2) . . ?
N4 C10 C9 116(2) . . ?
N4 C10 C11 125(2) . . ?
C11 C10 C9 119(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 123(2) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C16 120(2) . . ?
C14 C13 C12 120(2) . . ?
C14 C13 C16 119(2) . . ?
C9 C14 C15 118(3) . . ?
C13 C14 C9 116(2) . . ?
C13 C14 C15 126(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.643(8)
2 0.357(8)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_beta
_database_code_depnum_ccdc_archive 'CCDC 2485239'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Ag2 N10 O6 Se4'
_chemical_formula_sum            'C28 H24 Ag2 N10 O6 Se4'
_chemical_formula_weight         1128.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.456(4)
_cell_length_b                   21.169(11)
_cell_length_c                   11.074(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.36(3)
_cell_angle_gamma                90
_cell_volume                     1648.9(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    924
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.13
_cell_measurement_theta_min      4.83
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.321
_exptl_absorpt_coefficient_mu    5.663
_exptl_absorpt_correction_T_max  0.9225
_exptl_absorpt_correction_T_min  0.4630
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_unetI/netI     0.1243
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6707
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         2.739
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1746
_reflns_number_total             2925
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.350
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0887
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1029P)²+39.8179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C13(H13), C4(H4), C11(H11), C12(H12), C5(H5)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.7066(2) 0.53072(7) 0.50177(12) 0.0456(5) Uani 1 1 d . . . . .
Se2 Se 0.8998(3) 0.50027(8) 0.82364(15) 0.0354(5) Uani 1 1 d . . . . .
Se1 Se 0.5833(3) 0.51805(9) 0.17683(16) 0.0371(5) Uani 1 1 d . . . . .
N2 N 0.6071(19) 0.4502(6) 0.0907(12) 0.032(3) Uani 1 1 d . . . . .
O3 O 0.368(2) 0.5845(7) 0.3899(13) 0.056(4) Uani 1 1 d . . . . .
N5 N 0.430(2) 0.6310(7) 0.3421(15) 0.042(4) Uani 1 1 d . . . . .
O1 O 0.602(2) 0.6287(6) 0.3473(13) 0.055(4) Uani 1 1 d . . . . .
N4 N 0.903(2) 0.5557(7) 0.9482(13) 0.038(4) Uani 1 1 d . . . . .
O2 O 0.330(2) 0.6766(7) 0.3024(16) 0.070(5) Uani 1 1 d . . . . .
N1 N 0.715(2) 0.4827(7) 0.3308(13) 0.039(4) Uani 1 1 d . . . . .
N3 N 0.769(2) 0.5540(7) 0.7025(13) 0.038(4) Uani 1 1 d . . . . .
C10 C 0.780(3) 0.6617(9) 0.9640(18) 0.043(5) Uani 1 1 d . . . . .
C2 C 0.715(2) 0.4087(8) 0.1768(16) 0.035(4) Uani 1 1 d . . . . .
C1 C 0.769(3) 0.4251(9) 0.3088(16) 0.040(4) Uani 1 1 d . . . . .
C6 C 0.872(3) 0.3826(9) 0.4060(19) 0.043(5) Uani 1 1 d . . . . .
H6 H 0.903852 0.393427 0.493858 0.051 Uiso 1 1 calc R . . . .
C14 C 0.856(3) 0.6615(8) 1.1044(15) 0.039(4) Uani 1 1 d . . . . .
H14A H 0.797444 0.626965 1.137192 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.826825 0.701849 1.137060 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.994051 0.655428 1.132836 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.632(3) 0.6607(8) 0.6886(19) 0.041(5) Uani 1 1 d . . . . .
H13 H 0.583378 0.661938 0.597782 0.049 Uiso 1 1 calc R . . . .
C8 C 0.728(3) 0.6078(8) 0.7528(16) 0.037(4) Uani 1 1 d . . . . .
C9 C 0.808(2) 0.6085(8) 0.8944(19) 0.037(4) Uani 1 1 d . . . . .
C4 C 0.872(3) 0.3097(9) 0.241(2) 0.049(5) Uani 1 1 d . . . . .
H4 H 0.914919 0.270030 0.220555 0.058 Uiso 1 1 calc R . . . .
C11 C 0.679(2) 0.7101(8) 0.8888(18) 0.040(4) Uani 1 1 d . . . . .
H11 H 0.656743 0.746613 0.931551 0.047 Uiso 1 1 calc R . . . .
C3 C 0.766(3) 0.3462(9) 0.1412(18) 0.044(5) Uani 1 1 d . . . . .
C12 C 0.609(3) 0.7102(9) 0.7593(18) 0.041(4) Uani 1 1 d . . . . .
H12 H 0.541862 0.746301 0.716591 0.049 Uiso 1 1 calc R . . . .
C7 C 0.718(3) 0.3294(10) 0.0035(18) 0.050(5) Uani 1 1 d . . . . .
H7A H 0.581448 0.334927 -0.040111 0.075 Uiso 1 1 calc GR . . . .
H7B H 0.753180 0.285354 -0.004044 0.075 Uiso 1 1 calc GR . . . .
H7C H 0.788623 0.357056 -0.036014 0.075 Uiso 1 1 calc GR . . . .
C5 C 0.923(3) 0.3258(10) 0.370(2) 0.055(6) Uani 1 1 d . . . . .
H5 H 0.994544 0.296856 0.433243 0.066 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 3.333(4) 3_666 ?
Ag1 N1 2.168(14) . ?
Ag1 N3 2.171(14) . ?
Se2 N4 1.806(14) . ?
Se2 N3 1.782(14) . ?
Se1 N2 1.766(13) . ?
Se1 N1 1.821(14) . ?
N2 C2 1.35(2) . ?
O3 N5 1.28(2) . ?
N5 O1 1.26(2) . ?
N5 O2 1.21(2) . ?
N4 C9 1.35(2) . ?
N1 C1 1.33(2) . ?
N3 C8 1.35(2) . ?
C10 C14 1.47(2) . ?
C10 C9 1.42(3) . ?
C10 C11 1.38(3) . ?
C2 C1 1.42(2) . ?
C2 C3 1.47(3) . ?
C1 C6 1.42(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.36(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C8 1.39(2) . ?
C13 C12 1.35(2) . ?
C8 C9 1.48(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.36(3) . ?
C4 C5 1.39(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.35(3) . ?
C3 C7 1.49(3) . ?
C12 H12 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 Ag1 95.7(4) . 3_666 ?
N1 Ag1 N3 160.4(5) . . ?
N3 Ag1 Ag1 89.1(4) . 3_666 ?
N3 Se2 N4 91.5(7) . . ?
N2 Se1 N1 93.0(6) . . ?
C2 N2 Se1 106.9(11) . . ?
O1 N5 O3 117.1(15) . . ?
O2 N5 O3 119.9(17) . . ?
O2 N5 O1 122.8(17) . . ?
C9 N4 Se2 109.2(12) . . ?
Se1 N1 Ag1 117.6(8) . . ?
C1 N1 Ag1 133.4(11) . . ?
C1 N1 Se1 107.8(11) . . ?
Se2 N3 Ag1 120.3(7) . . ?
C8 N3 Ag1 127.9(12) . . ?
C8 N3 Se2 111.7(11) . . ?
C9 C10 C14 119.9(17) . . ?
C11 C10 C14 125.7(18) . . ?
C11 C10 C9 114.3(17) . . ?
N2 C2 C1 117.6(16) . . ?
N2 C2 C3 123.0(15) . . ?
C1 C2 C3 119.2(16) . . ?
N1 C1 C2 114.4(15) . . ?
N1 C1 C6 124.3(17) . . ?
C6 C1 C2 121.3(18) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 C1 118.2(19) . . ?
C5 C6 H6 120.9 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C8 118.1(18) . . ?
N3 C8 C13 128.2(16) . . ?
N3 C8 C9 112.3(15) . . ?
C13 C8 C9 119.4(16) . . ?
N4 C9 C10 124.5(17) . . ?
N4 C9 C8 115.3(16) . . ?
C10 C9 C8 120.2(16) . . ?
C3 C4 H4 117.3 . . ?
C3 C4 C5 125(2) . . ?
C5 C4 H4 117.3 . . ?
C10 C11 H11 117.2 . . ?
C12 C11 C10 125.7(17) . . ?
C12 C11 H11 117.2 . . ?
C2 C3 C7 119.6(17) . . ?
C4 C3 C2 115.2(18) . . ?
C4 C3 C7 124.8(19) . . ?
C13 C12 C11 122.2(17) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C5 C4 120.6(18) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#start validation form

_vrf_PLAT430_2_beta              
;
PROBLEM:  Short Inter D...A Contact Se2 ..N4 . 2.74 Ang.
 2-x,1-y,2-z = 3_767 Check
RESPONSE: This is a consequence of chalcogen bonding.
;

# end Validation Reply Form

